N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

C28H33N3O2S — CID 3215394

IUPACN-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1ccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NC2CCCCC2)c2ccccc2)c(C)c1
InChIInChI=1S/C28H33N3O2S/c1-18-15-16-24(19(2)17-18)31(28(33)26-20(3)29-21(4)34-26)25(22-11-7-5-8-12-22)27(32)30-23-13-9-6-10-14-23/h5,7-8,11-12,15-17,23,25H,6,9-10,13-14H2,1-4H3,(H,30,32)
InChIKeyWDXSQIBAHRLDEA-UHFFFAOYSA-N
MW475.66 g/mol
LogP6.21
Rot. Bonds6

About N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 3215394) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID3215394
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1ccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NC2CCCCC2)c2ccccc2)c(C)c1
InChIInChI=1S/C28H33N3O2S/c1-18-15-16-24(19(2)17-18)31(28(33)26-20(3)29-21(4)34-26)25(22-11-7-5-8-12-22)27(32)30-23-13-9-6-10-14-23/h5,7-8,11-12,15-17,23,25H,6,9-10,13-14H2,1-4H3,(H,30,32)
InChIKeyWDXSQIBAHRLDEA-UHFFFAOYSA-N
XLogP6.21
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 3215394) is N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide is Cc1ccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NC2CCCCC2)c2ccccc2)c(C)c1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is WDXSQIBAHRLDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-18-15-16-24(19(2)17-18)31(28(33)26-20(3)29-21(4)34-26)25(22-11-7-5-8-12-22)27(32)30-23-13-9-6-10-14-23/h5,7-8,11-12,15-17,23,25H,6,9-10,13-14H2,1-4H3,(H,30,32).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide?
N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 475.66 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 3215394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).