N-[5-[(Z)-[(E)-hexadec-9-enylidene]amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

C20H34N4O3S2 — CID 126705974

IUPACN-[5-[(Z)-[(E)-hexadec-9-enylidene]amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCCCCC/C=C/CCCCCCC/C=N\S(=O)(=O)c1nnc(NC(C)=O)s1
InChIInChI=1S/C20H34N4O3S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29(26,27)20-24-23-19(28-20)22-18(2)25/h8-9,17H,3-7,10-16H2,1-2H3,(H,22,23,25)/b9-8+,21-17-
InChIKeyDKKDYTYIKXNBIT-MFGUYFGASA-N
MW442.65 g/mol
LogP5.51
Rot. Bonds16

About N-[5-[(Z)-[(E)-hexadec-9-enylidene]amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[(Z)-[(E)-hexadec-9-enylidene]amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 126705974) has the molecular formula C20H34N4O3S2 and a molecular weight of 442.65 g/mol. Its IUPAC name is N-[5-[(Z)-[(E)-hexadec-9-enylidene]amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(Z)-[(E)-hexadec-9-enylidene]amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID126705974
Molecular FormulaC20H34N4O3S2
Molecular Weight442.65 g/mol
Exact Mass442.21
IUPAC NameN-[5-[(Z)-[(E)-hexadec-9-enylidene]amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCCCCC/C=C/CCCCCCC/C=N\S(=O)(=O)c1nnc(NC(C)=O)s1
InChIInChI=1S/C20H34N4O3S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29(26,27)20-24-23-19(28-20)22-18(2)25/h8-9,17H,3-7,10-16H2,1-2H3,(H,22,23,25)/b9-8+,21-17-
InChIKeyDKKDYTYIKXNBIT-MFGUYFGASA-N
XLogP5.51
TPSA101.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
CID 509889
N-[5-[cyclopropyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110726801
acetic acid;(E)-tetradec-7-ene
CID 174697247
N-[5-(3-chloropyrrolidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 113383321
N-[(E)-dec-1-enyl]acetamide
CID 87894534
4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid
CID 70107715
N-[(E)-pentadec-2-enyl]acetamide
CID 118028495
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100566485
3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 113383289
N-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 126705962
(E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide
CID 6478782

Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-[(E)-hexadec-9-enylidene]amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(Z)-[(E)-hexadec-9-enylidene]amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (CID 126705974) is N-[5-[(Z)-[(E)-hexadec-9-enylidene]amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(Z)-[(E)-hexadec-9-enylidene]amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(Z)-[(E)-hexadec-9-enylidene]amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is CCCCCC/C=C/CCCCCCC/C=N\S(=O)(=O)c1nnc(NC(C)=O)s1.
What is the InChIKey of N-[5-[(Z)-[(E)-hexadec-9-enylidene]amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is DKKDYTYIKXNBIT-MFGUYFGASA-N. The full InChI is InChI=1S/C20H34N4O3S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29(26,27)20-24-23-19(28-20)22-18(2)25/h8-9,17H,3-7,10-16H2,1-2H3,(H,22,23,25)/b9-8+,21-17-.
What are the key properties of N-[5-[(Z)-[(E)-hexadec-9-enylidene]amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[(Z)-[(E)-hexadec-9-enylidene]amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 442.65 g/mol, XLogP of 5.51, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-[(E)-hexadec-9-enylidene]amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 126705974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).