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

C29H33N3O4S — CID 3215410

IUPACN-(4-acetylphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C29H33N3O4S/c1-18-27(37-20(3)30-18)29(35)32(24-14-10-21(11-15-24)19(2)33)26(22-12-16-25(36-4)17-13-22)28(34)31-23-8-6-5-7-9-23/h10-17,23,26H,5-9H2,1-4H3,(H,31,34)
InChIKeyYSCPYSYYMUNWLV-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.81
Rot. Bonds8

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

N-(4-acetylphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 3215410) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-(4-acetylphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID3215410
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC NameN-(4-acetylphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C29H33N3O4S/c1-18-27(37-20(3)30-18)29(35)32(24-14-10-21(11-15-24)19(2)33)26(22-12-16-25(36-4)17-13-22)28(34)31-23-8-6-5-7-9-23/h10-17,23,26H,5-9H2,1-4H3,(H,31,34)
InChIKeyYSCPYSYYMUNWLV-UHFFFAOYSA-N
XLogP5.81
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 3215410) is N-(4-acetylphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is YSCPYSYYMUNWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-18-27(37-20(3)30-18)29(35)32(24-14-10-21(11-15-24)19(2)33)26(22-12-16-25(36-4)17-13-22)28(34)31-23-8-6-5-7-9-23/h10-17,23,26H,5-9H2,1-4H3,(H,31,34).
What are the key properties of N-(4-acetylphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
N-(4-acetylphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 3215410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).