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

C25H25Cl2N3O4S — CID 3197082

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

4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methoxyphenyl)-1,2-thiazole-3-carboxamide (PubChem CID 3197082) has the molecular formula C25H25Cl2N3O4S and a molecular weight of 534.47 g/mol. Its IUPAC name is 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methoxyphenyl)-1,2-thiazole-3-carboxamide.

Molecular Properties

• Compound Name: 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methoxyphenyl)-1,2-thiazole-3-carboxamide
• PubChem CID: 3197082
• Molecular Formula: C25H25Cl2N3O4S
• Molecular Weight: 534.47 g/mol
• Exact Mass: 533.09
• IUPAC Name: 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methoxyphenyl)-1,2-thiazole-3-carboxamide
• SMILES: COc1cccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)c1
• InChI: InChI=1S/C25H25Cl2N3O4S/c1-34-19-9-5-8-17(14-19)30(25(33)21-20(26)23(27)35-29-21)22(15-10-12-18(31)13-11-15)24(32)28-16-6-3-2-4-7-16/h5,8-14,16,22,31H,2-4,6-7H2,1H3,(H,28,32)
• InChIKey: IQDWNAGKXYBZIY-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.47
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methoxyphenyl)-1,2-thiazole-3-carboxamide (CID 3197082) is 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methoxyphenyl)-1,2-thiazole-3-carboxamide.

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

The canonical SMILES for 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methoxyphenyl)-1,2-thiazole-3-carboxamide is COc1cccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)c1.

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

The InChIKey is IQDWNAGKXYBZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4S/c1-34-19-9-5-8-17(14-19)30(25(33)21-20(26)23(27)35-29-21)22(15-10-12-18(31)13-11-15)24(32)28-16-6-3-2-4-7-16/h5,8-14,16,22,31H,2-4,6-7H2,1H3,(H,28,32).

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

4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methoxyphenyl)-1,2-thiazole-3-carboxamide has a molecular weight of 534.47 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methoxyphenyl)-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 3197082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).