4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide

C26H27Cl2N3O4S — CID 98101750

About 4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide

4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide (PubChem CID 98101750) has the molecular formula C26H27Cl2N3O4S and a molecular weight of 548.49 g/mol. Its IUPAC name is 4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide.

Molecular Properties

• Compound Name: 4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide
• PubChem CID: 98101750
• Molecular Formula: C26H27Cl2N3O4S
• Molecular Weight: 548.49 g/mol
• Exact Mass: 547.11
• IUPAC Name: 4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide
• SMILES: CCOc1ccccc1N(C(=O)c1nsc(Cl)c1Cl)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1
• InChI: InChI=1S/C26H27Cl2N3O4S/c1-3-35-20-11-7-6-10-19(20)31(26(33)22-21(27)24(28)36-30-22)23(16-12-14-18(34-2)15-13-16)25(32)29-17-8-4-5-9-17/h6-7,10-15,17,23H,3-5,8-9H2,1-2H3,(H,29,32)/t23-/m0/s1
• InChIKey: DHVHCHWPMHXIJV-QHCPKHFHSA-N
• XLogP: 6.30
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide (CID 98101750) is 4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide.

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

The canonical SMILES for 4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide is CCOc1ccccc1N(C(=O)c1nsc(Cl)c1Cl)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1.

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

The InChIKey is DHVHCHWPMHXIJV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27Cl2N3O4S/c1-3-35-20-11-7-6-10-19(20)31(26(33)22-21(27)24(28)36-30-22)23(16-12-14-18(34-2)15-13-16)25(32)29-17-8-4-5-9-17/h6-7,10-15,17,23H,3-5,8-9H2,1-2H3,(H,29,32)/t23-/m0/s1.

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

4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide has a molecular weight of 548.49 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 98101750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).