4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

C13H16N4O2S3 — CID 121029532

IUPAC4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESCc1csc(C(=O)Nc2nnc(SCC(=O)NC(C)C)s2)c1
InChIInChI=1S/C13H16N4O2S3/c1-7(2)14-10(18)6-21-13-17-16-12(22-13)15-11(19)9-4-8(3)5-20-9/h4-5,7H,6H2,1-3H3,(H,14,18)(H,15,16,19)
InChIKeyVVTLIZBNLIUPEL-UHFFFAOYSA-N
MW356.50 g/mol
LogP2.78
Rot. Bonds6

About 4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 121029532) has the molecular formula C13H16N4O2S3 and a molecular weight of 356.50 g/mol. Its IUPAC name is 4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
PubChem CID121029532
Molecular FormulaC13H16N4O2S3
Molecular Weight356.50 g/mol
Exact Mass356.04
IUPAC Name4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESCc1csc(C(=O)Nc2nnc(SCC(=O)NC(C)C)s2)c1
InChIInChI=1S/C13H16N4O2S3/c1-7(2)14-10(18)6-21-13-17-16-12(22-13)15-11(19)9-4-8(3)5-20-9/h4-5,7H,6H2,1-3H3,(H,14,18)(H,15,16,19)
InChIKeyVVTLIZBNLIUPEL-UHFFFAOYSA-N
XLogP2.78
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide
CID 121029479
4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 121029454
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 9379650
N-propan-2-yl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516187
N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide
CID 121029575
N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 121030306
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5149159
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 9221236
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7376685
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 3285055
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2507288
N-(1-hydroxypropan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4668021

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 121029532) is 4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is Cc1csc(C(=O)Nc2nnc(SCC(=O)NC(C)C)s2)c1.
What is the InChIKey of 4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is VVTLIZBNLIUPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S3/c1-7(2)14-10(18)6-21-13-17-16-12(22-13)15-11(19)9-4-8(3)5-20-9/h4-5,7H,6H2,1-3H3,(H,14,18)(H,15,16,19).
What are the key properties of 4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 356.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 121029532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).