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

C27H30ClN3O2S — CID 155558806

IUPACN-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H30ClN3O2S/c1-17-9-15-23(16-10-17)31(27(33)25-18(2)29-19(3)34-25)24(20-11-13-21(28)14-12-20)26(32)30-22-7-5-4-6-8-22/h9-16,22,24H,4-8H2,1-3H3,(H,30,32)
InChIKeyWVYIEKXKXLEXHJ-UHFFFAOYSA-N
MW496.08 g/mol
LogP6.56
Rot. Bonds6

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

N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 155558806) has the molecular formula C27H30ClN3O2S and a molecular weight of 496.08 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID155558806
Molecular FormulaC27H30ClN3O2S
Molecular Weight496.08 g/mol
Exact Mass495.17
IUPAC NameN-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H30ClN3O2S/c1-17-9-15-23(16-10-17)31(27(33)25-18(2)29-19(3)34-25)24(20-11-13-21(28)14-12-20)26(32)30-22-7-5-4-6-8-22/h9-16,22,24H,4-8H2,1-3H3,(H,30,32)
InChIKeyWVYIEKXKXLEXHJ-UHFFFAOYSA-N
XLogP6.56
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.08
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide (CID 155558806) is N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide is Cc1ccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is WVYIEKXKXLEXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2S/c1-17-9-15-23(16-10-17)31(27(33)25-18(2)29-19(3)34-25)24(20-11-13-21(28)14-12-20)26(32)30-22-7-5-4-6-8-22/h9-16,22,24H,4-8H2,1-3H3,(H,30,32).
What are the key properties of N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide?
N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 496.08 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155558806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).