N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide

C26H28ClN3O2S — CID 155551518

IUPACN-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)N(c2ccccc2)C(C(=O)NC2CCCCC2)c2cccc(Cl)c2)s1
InChIInChI=1S/C26H28ClN3O2S/c1-17-24(33-18(2)28-17)26(32)30(22-14-7-4-8-15-22)23(19-10-9-11-20(27)16-19)25(31)29-21-12-5-3-6-13-21/h4,7-11,14-16,21,23H,3,5-6,12-13H2,1-2H3,(H,29,31)
InChIKeyDODOSANWOUVEOZ-UHFFFAOYSA-N
MW482.05 g/mol
LogP6.25
Rot. Bonds6

About N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide

N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 155551518) has the molecular formula C26H28ClN3O2S and a molecular weight of 482.05 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide
PubChem CID155551518
Molecular FormulaC26H28ClN3O2S
Molecular Weight482.05 g/mol
Exact Mass481.16
IUPAC NameN-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)N(c2ccccc2)C(C(=O)NC2CCCCC2)c2cccc(Cl)c2)s1
InChIInChI=1S/C26H28ClN3O2S/c1-17-24(33-18(2)28-17)26(32)30(22-14-7-4-8-15-22)23(19-10-9-11-20(27)16-19)25(31)29-21-12-5-3-6-13-21/h4,7-11,14-16,21,23H,3,5-6,12-13H2,1-2H3,(H,29,31)
InChIKeyDODOSANWOUVEOZ-UHFFFAOYSA-N
XLogP6.25
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.05
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide (CID 155551518) is N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide is Cc1nc(C)c(C(=O)N(c2ccccc2)C(C(=O)NC2CCCCC2)c2cccc(Cl)c2)s1.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is DODOSANWOUVEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2S/c1-17-24(33-18(2)28-17)26(32)30(22-14-7-4-8-15-22)23(19-10-9-11-20(27)16-19)25(31)29-21-12-5-3-6-13-21/h4,7-11,14-16,21,23H,3,5-6,12-13H2,1-2H3,(H,29,31).
What are the key properties of N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide?
N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 482.05 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155551518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).