N-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide

C22H23ClN4O2S — CID 46867374

IUPACN-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide
SMILESCc1ccc(N(C(=O)c2nnsc2C)C(C(=O)NC(C)C)c2ccccc2)cc1Cl
InChIInChI=1S/C22H23ClN4O2S/c1-13(2)24-21(28)20(16-8-6-5-7-9-16)27(17-11-10-14(3)18(23)12-17)22(29)19-15(4)30-26-25-19/h5-13,20H,1-4H3,(H,24,28)
InChIKeyODDXSEJZRGGRII-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.72
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide

N-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide (PubChem CID 46867374) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide
PubChem CID46867374
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC NameN-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide
SMILESCc1ccc(N(C(=O)c2nnsc2C)C(C(=O)NC(C)C)c2ccccc2)cc1Cl
InChIInChI=1S/C22H23ClN4O2S/c1-13(2)24-21(28)20(16-8-6-5-7-9-16)27(17-11-10-14(3)18(23)12-17)22(29)19-15(4)30-26-25-19/h5-13,20H,1-4H3,(H,24,28)
InChIKeyODDXSEJZRGGRII-UHFFFAOYSA-N
XLogP4.72
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide
CID 46867778
N-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide
CID 46867507
N-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide
CID 46867918
N-(3-fluoro-4-methylphenyl)-5-methyl-N-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide
CID 46868057
(2S)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100729987
2-(3-chloro-N,4-dimethylanilino)propanoic acid
CID 133150351
2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 42770087
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 132671098
N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
CID 45276670
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132692298
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide
CID 132671099
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100535536

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide (CID 46867374) is N-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide is Cc1ccc(N(C(=O)c2nnsc2C)C(C(=O)NC(C)C)c2ccccc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide?
The InChIKey is ODDXSEJZRGGRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-13(2)24-21(28)20(16-8-6-5-7-9-16)27(17-11-10-14(3)18(23)12-17)22(29)19-15(4)30-26-25-19/h5-13,20H,1-4H3,(H,24,28).
What are the key properties of N-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide?
N-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide has a molecular weight of 442.97 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 46867374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).