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

C26H30N4O3S — CID 3868737

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

N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide (PubChem CID 3868737) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide
• PubChem CID: 3868737
• Molecular Formula: C26H30N4O3S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.20
• IUPAC Name: N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2cccnc2)cc1
• InChI: InChI=1S/C26H30N4O3S/c1-17-24(34-18(2)28-17)26(32)30(21-10-7-15-27-16-21)23(19-11-13-22(33-3)14-12-19)25(31)29-20-8-5-4-6-9-20/h7,10-16,20,23H,4-6,8-9H2,1-3H3,(H,29,31)
• InChIKey: ZTXHYKKMFZULBQ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide (CID 3868737) is N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2cccnc2)cc1.

What is the InChIKey of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide?

The InChIKey is ZTXHYKKMFZULBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-17-24(34-18(2)28-17)26(32)30(21-10-7-15-27-16-21)23(19-11-13-22(33-3)14-12-19)25(31)29-20-8-5-4-6-9-20/h7,10-16,20,23H,4-6,8-9H2,1-3H3,(H,29,31).

What are the key properties of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide?

N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 3868737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).