2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide

C23H24N4O2S2 — CID 32669466

IUPAC2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide
SMILESCC(=O)N(c1nnc(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)s1)C1CC1
InChIInChI=1S/C23H24N4O2S2/c1-16(28)27(19-13-14-19)22-24-25-23(31-22)30-15-20(29)26(2)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,21H,13-15H2,1-2H3
InChIKeyVETOXARTVGUPHL-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.39
Rot. Bonds8

About 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide

2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide (PubChem CID 32669466) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide
PubChem CID32669466
Molecular FormulaC23H24N4O2S2
Molecular Weight452.61 g/mol
Exact Mass452.13
IUPAC Name2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide
SMILESCC(=O)N(c1nnc(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)s1)C1CC1
InChIInChI=1S/C23H24N4O2S2/c1-16(28)27(19-13-14-19)22-24-25-23(31-22)30-15-20(29)26(2)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,21H,13-15H2,1-2H3
InChIKeyVETOXARTVGUPHL-UHFFFAOYSA-N
XLogP4.39
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.39
H-Bond Donors ≤ 50
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-cyclopropyl-N-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 47142058
N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 47019626
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 33042952
N-cyclopropyl-N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 32669188
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 33043227
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethyl]acetamide
CID 46516062
N-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
CID 60603393
N-cyclopropyl-N-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 24630360
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 32670002
N-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 24630370
N-benzhydryl-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 41487995
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 42895834

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide?
The IUPAC name of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide (CID 32669466) is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide.
What is the SMILES notation for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide?
The canonical SMILES for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide is CC(=O)N(c1nnc(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)s1)C1CC1.
What is the InChIKey of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide?
The InChIKey is VETOXARTVGUPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-16(28)27(19-13-14-19)22-24-25-23(31-22)30-15-20(29)26(2)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,21H,13-15H2,1-2H3.
What are the key properties of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide?
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide has a molecular weight of 452.61 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide is sourced from PubChem (CID 32669466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).