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

C22H22N4O3S2 — CID 42895834

IUPAC2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
SMILESCOc1ccc(NC(=O)C(Sc2nnc(N(C(C)=O)C3CC3)s2)c2ccccc2)cc1
InChIInChI=1S/C22H22N4O3S2/c1-14(27)26(17-10-11-17)21-24-25-22(31-21)30-19(15-6-4-3-5-7-15)20(28)23-16-8-12-18(29-2)13-9-16/h3-9,12-13,17,19H,10-11H2,1-2H3,(H,23,28)
InChIKeyMGIRVDHGTMCUOX-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.53
Rot. Bonds8

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

2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide (PubChem CID 42895834) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
PubChem CID42895834
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
SMILESCOc1ccc(NC(=O)C(Sc2nnc(N(C(C)=O)C3CC3)s2)c2ccccc2)cc1
InChIInChI=1S/C22H22N4O3S2/c1-14(27)26(17-10-11-17)21-24-25-22(31-21)30-19(15-6-4-3-5-7-15)20(28)23-16-8-12-18(29-2)13-9-16/h3-9,12-13,17,19H,10-11H2,1-2H3,(H,23,28)
InChIKeyMGIRVDHGTMCUOX-UHFFFAOYSA-N
XLogP4.53
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
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

2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 33042952
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide
CID 24629119
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide
CID 32669466
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 46645485
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 9064549
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 8674567
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 46645368
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,2-diphenylacetamide
CID 24557252
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 16586277
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 55528968
2-(3-acetamidophenyl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 18901188
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,2-diphenylacetamide
CID 46666473

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide?
The IUPAC name of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide (CID 42895834) is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide is COc1ccc(NC(=O)C(Sc2nnc(N(C(C)=O)C3CC3)s2)c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide?
The InChIKey is MGIRVDHGTMCUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-14(27)26(17-10-11-17)21-24-25-22(31-21)30-19(15-6-4-3-5-7-15)20(28)23-16-8-12-18(29-2)13-9-16/h3-9,12-13,17,19H,10-11H2,1-2H3,(H,23,28).
What are the key properties of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide?
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide has a molecular weight of 454.58 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-methoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 42895834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).