2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C21H22N4O2S3 — CID 40827780

IUPAC2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(NC(=O)CSCc3ccccc3)s2)c1C
InChIInChI=1S/C21H22N4O2S3/c1-14-7-6-10-17(15(14)2)22-19(27)13-29-21-25-24-20(30-21)23-18(26)12-28-11-16-8-4-3-5-9-16/h3-10H,11-13H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyQXNSFVUBTLMLCC-UHFFFAOYSA-N
MW458.63 g/mol
LogP4.76
Rot. Bonds9

About 2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 40827780) has the molecular formula C21H22N4O2S3 and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID40827780
Molecular FormulaC21H22N4O2S3
Molecular Weight458.63 g/mol
Exact Mass458.09
IUPAC Name2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(NC(=O)CSCc3ccccc3)s2)c1C
InChIInChI=1S/C21H22N4O2S3/c1-14-7-6-10-17(15(14)2)22-19(27)13-29-21-25-24-20(30-21)23-18(26)12-28-11-16-8-4-3-5-9-16/h3-10H,11-13H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyQXNSFVUBTLMLCC-UHFFFAOYSA-N
XLogP4.76
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.76
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'}

Analyze 2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Related Compounds

2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4119585
N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 1470613
2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 44956963
2-benzylsulfanyl-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827744
2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 40827786
benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 5085039
N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 56766131
N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 56766170
N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754033
2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40833710
N-(2-chloro-3-pyridinyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5026417
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 9484056

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 40827780) is 2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is Cc1cccc(NC(=O)CSc2nnc(NC(=O)CSCc3ccccc3)s2)c1C.
What is the InChIKey of 2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is QXNSFVUBTLMLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S3/c1-14-7-6-10-17(15(14)2)22-19(27)13-29-21-25-24-20(30-21)23-18(26)12-28-11-16-8-4-3-5-9-16/h3-10H,11-13H2,1-2H3,(H,22,27)(H,23,24,26).
What are the key properties of 2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 458.63 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 40827780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).