N-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide

C22H23ClN4O3S — CID 46867778

IUPACN-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide
SMILESCc1ccc(N(C(=O)c2nnsc2C)C(C(=O)NC(C)C)c2cccc(O)c2)cc1Cl
InChIInChI=1S/C22H23ClN4O3S/c1-12(2)24-21(29)20(15-6-5-7-17(28)10-15)27(16-9-8-13(3)18(23)11-16)22(30)19-14(4)31-26-25-19/h5-12,20,28H,1-4H3,(H,24,29)
InChIKeySCORCFTZFHCEEZ-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.43
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide

N-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide (PubChem CID 46867778) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide
PubChem CID46867778
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC NameN-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide
SMILESCc1ccc(N(C(=O)c2nnsc2C)C(C(=O)NC(C)C)c2cccc(O)c2)cc1Cl
InChIInChI=1S/C22H23ClN4O3S/c1-12(2)24-21(29)20(15-6-5-7-17(28)10-15)27(16-9-8-13(3)18(23)11-16)22(30)19-14(4)31-26-25-19/h5-12,20,28H,1-4H3,(H,24,29)
InChIKeySCORCFTZFHCEEZ-UHFFFAOYSA-N
XLogP4.43
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide
CID 46867374
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)-5-methyl-N-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide
CID 46868057
N-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide
CID 46868482
N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
CID 45276670
4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(3-hydroxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40586635
4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179576
4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide
CID 3197124
tert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019148
4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177605
(2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 92517064
2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 47112271

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide (CID 46867778) is N-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide is Cc1ccc(N(C(=O)c2nnsc2C)C(C(=O)NC(C)C)c2cccc(O)c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide?
The InChIKey is SCORCFTZFHCEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-12(2)24-21(29)20(15-6-5-7-17(28)10-15)27(16-9-8-13(3)18(23)11-16)22(30)19-14(4)31-26-25-19/h5-12,20,28H,1-4H3,(H,24,29).
What are the key properties of N-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide?
N-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide has a molecular weight of 458.97 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide is sourced from PubChem (CID 46867778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).