4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C17H22N4O2S2 — CID 17321342

IUPAC4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCC(=O)Nc1ccc(C(=O)Nc2nnc(SC(C)CC)s2)cc1
InChIInChI=1S/C17H22N4O2S2/c1-4-6-14(22)18-13-9-7-12(8-10-13)15(23)19-16-20-21-17(25-16)24-11(3)5-2/h7-11H,4-6H2,1-3H3,(H,18,22)(H,19,20,23)
InChIKeyYWYKRSNCJPARNS-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.42
Rot. Bonds8

About 4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 17321342) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID17321342
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Name4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCC(=O)Nc1ccc(C(=O)Nc2nnc(SC(C)CC)s2)cc1
InChIInChI=1S/C17H22N4O2S2/c1-4-6-14(22)18-13-9-7-12(8-10-13)15(23)19-16-20-21-17(25-16)24-11(3)5-2/h7-11H,4-6H2,1-3H3,(H,18,22)(H,19,20,23)
InChIKeyYWYKRSNCJPARNS-UHFFFAOYSA-N
XLogP4.42
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 17319555
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
CID 17321811
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 17321092
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide
CID 17321843
2-(4-bromophenyl)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17320528
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(propanoylamino)benzamide
CID 17257379
4-tert-butyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3381054
1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea
CID 7587721
N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 44956458
4-(butanoylamino)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 7326262
4-(butanoylamino)-N-[(2R)-pentan-2-yl]benzamide
CID 7318150
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3421974

Frequently Asked Questions

What is the IUPAC name of 4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 17321342) is 4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CCCC(=O)Nc1ccc(C(=O)Nc2nnc(SC(C)CC)s2)cc1.
What is the InChIKey of 4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is YWYKRSNCJPARNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-4-6-14(22)18-13-9-7-12(8-10-13)15(23)19-16-20-21-17(25-16)24-11(3)5-2/h7-11H,4-6H2,1-3H3,(H,18,22)(H,19,20,23).
What are the key properties of 4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 378.52 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 17321342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).