1067-0486 Screening compound: N-[5-({N'-[(E)-(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]hydrazinecarbonyl}methyl)-1,3,4-thiadiazol-2-yl]butanamide

1067-0486 Screening compound: N-[5-({N'-[(E)-(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]hydrazinecarbonyl}methyl)-1,3,4-thiadiazol-2-yl]butanamide
1067-0486 Screening compound: N-[5-({N'-[(E)-(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]hydrazinecarbonyl}methyl)-1,3,4-thiadiazol-2-yl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1067-0486
N-[5-({N'-[(E)-(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]hydrazinecarbonyl}methyl)-1,3,4-thiadiazol-2-yl]butanamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

1067-0486

Molecular Formula

C16H16N6O6S (C16 H16 N6 O6 S)

Compound Name

N-[5-({N'-[(E)-(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]hydrazinecarbonyl}methyl)-1,3,4-thiadiazol-2-yl]butanamide

IUPAC name

N-[5-({N'-[(E)-(6-nitro-2H-13-benzodioxol-5-yl)methylidene]hydrazinecarbonyl}methyl)-134-thiadiazol-2-yl]butanamide

SMILES

CCCC(Nc1nnc(CC(N/N=C/c(cc2OCOc2c2)c2[N+]([O-])=O)=O)s1)=O

InChI

InChI=1S/C16H16N6O6S/c1-2-3-13(23)18-16-21-20-15(29-16)6-14(24)19-17-7-9-4-11-12(28-8-27-11)5-10(9)22(25)26/h4-5,7H,2-3,6,8H2,1H3,(H,19,24)(H,18,21,23)

InChI Key

CLKPQELKTOZPEC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00682063

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.41

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

2.151

Distribution Coefficient, logD

2.122

Water Solubility, LogSw

-2.86

Polar Surface Area

132.726

Acid Dissociation Constant (pKa)

8.56

Base Dissociation Constant (pKb)

3.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.30

References: we are preparing a list of scientific research reports with 1067-0486 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1067-0486
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1067-0486
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 1067-0486 available by request