N-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C21H22N4O2S2 — CID 46319675

IUPACN-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nnc(CSCC(=O)NC(C)c2ccccc2)s1
InChIInChI=1S/C21H22N4O2S2/c1-14-8-6-7-11-17(14)23-20(27)21-25-24-19(29-21)13-28-12-18(26)22-15(2)16-9-4-3-5-10-16/h3-11,15H,12-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyBDYWURDCFNYLPV-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.21
Rot. Bonds8

About N-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46319675) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is N-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46319675
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC NameN-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nnc(CSCC(=O)NC(C)c2ccccc2)s1
InChIInChI=1S/C21H22N4O2S2/c1-14-8-6-7-11-17(14)23-20(27)21-25-24-19(29-21)13-28-12-18(26)22-15(2)16-9-4-3-5-10-16/h3-11,15H,12-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyBDYWURDCFNYLPV-UHFFFAOYSA-N
XLogP4.21
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92867992
N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867971
N-(4-methoxyphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319393
5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319709
N-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319695
5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319687
N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867960
5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320299
N-(2-methylphenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 92868203
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2585897
N-(4-methoxyphenyl)-5-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867948
N-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354712

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 46319675) is N-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1NC(=O)c1nnc(CSCC(=O)NC(C)c2ccccc2)s1.
What is the InChIKey of N-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BDYWURDCFNYLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-14-8-6-7-11-17(14)23-20(27)21-25-24-19(29-21)13-28-12-18(26)22-15(2)16-9-4-3-5-10-16/h3-11,15H,12-13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 426.57 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46319675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).