N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide

C25H26ClFN4O2S — CID 45276670

IUPACN-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
SMILESCc1ccc(N(C(=O)c2snnc2C)C(C(=O)NC2CCCCC2)c2cccc(Cl)c2)cc1F
InChIInChI=1S/C25H26ClFN4O2S/c1-15-11-12-20(14-21(15)27)31(25(33)23-16(2)29-30-34-23)22(17-7-6-8-18(26)13-17)24(32)28-19-9-4-3-5-10-19/h6-8,11-14,19,22H,3-5,9-10H2,1-2H3,(H,28,32)
InChIKeyNNOVHDRCQKCFHG-UHFFFAOYSA-N
MW501.03 g/mol
LogP5.78
Rot. Bonds6

About N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide

N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide (PubChem CID 45276670) has the molecular formula C25H26ClFN4O2S and a molecular weight of 501.03 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
PubChem CID45276670
Molecular FormulaC25H26ClFN4O2S
Molecular Weight501.03 g/mol
Exact Mass500.14
IUPAC NameN-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
SMILESCc1ccc(N(C(=O)c2snnc2C)C(C(=O)NC2CCCCC2)c2cccc(Cl)c2)cc1F
InChIInChI=1S/C25H26ClFN4O2S/c1-15-11-12-20(14-21(15)27)31(25(33)23-16(2)29-30-34-23)22(17-7-6-8-18(26)13-17)24(32)28-19-9-4-3-5-10-19/h6-8,11-14,19,22H,3-5,9-10H2,1-2H3,(H,28,32)
InChIKeyNNOVHDRCQKCFHG-UHFFFAOYSA-N
XLogP5.78
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
CID 45276672
N-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide
CID 46868482
N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide
CID 46868624
N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide
CID 3196908
4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25447159
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 1457868
N-(4-chlorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]thiadiazole-4-carboxamide
CID 3222027
4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide
CID 98091994
N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 1457919
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-fluoro-4-methylphenyl)acetamide
CID 1083909
N-(3-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]furan-2-carboxamide
CID 1441687
N-(3-chlorophenyl)-N-[2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide
CID 3196708

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide (CID 45276670) is N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide is Cc1ccc(N(C(=O)c2snnc2C)C(C(=O)NC2CCCCC2)c2cccc(Cl)c2)cc1F.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide?
The InChIKey is NNOVHDRCQKCFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O2S/c1-15-11-12-20(14-21(15)27)31(25(33)23-16(2)29-30-34-23)22(17-7-6-8-18(26)13-17)24(32)28-19-9-4-3-5-10-19/h6-8,11-14,19,22H,3-5,9-10H2,1-2H3,(H,28,32).
What are the key properties of N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide?
N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide has a molecular weight of 501.03 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 45276670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).