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

C25H24Cl2FN3O3S — CID 98101823

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

4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-1,2-thiazole-3-carboxamide (PubChem CID 98101823) has the molecular formula C25H24Cl2FN3O3S and a molecular weight of 536.46 g/mol. Its IUPAC name is 4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-1,2-thiazole-3-carboxamide.

Molecular Properties

• Compound Name: 4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-1,2-thiazole-3-carboxamide
• PubChem CID: 98101823
• Molecular Formula: C25H24Cl2FN3O3S
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.09
• IUPAC Name: 4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-1,2-thiazole-3-carboxamide
• SMILES: CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2nsc(Cl)c2Cl)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C25H24Cl2FN3O3S/c1-2-34-19-13-7-15(8-14-19)22(24(32)29-17-5-3-4-6-17)31(18-11-9-16(28)10-12-18)25(33)21-20(26)23(27)35-30-21/h7-14,17,22H,2-6H2,1H3,(H,29,32)/t22-/m0/s1
• InChIKey: IKPNMQIYOAQISS-QFIPXVFZSA-N
• XLogP: 6.43
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-1,2-thiazole-3-carboxamide (CID 98101823) is 4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-1,2-thiazole-3-carboxamide.

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

The canonical SMILES for 4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-1,2-thiazole-3-carboxamide is CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2nsc(Cl)c2Cl)c2ccc(F)cc2)cc1.

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

The InChIKey is IKPNMQIYOAQISS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O3S/c1-2-34-19-13-7-15(8-14-19)22(24(32)29-17-5-3-4-6-17)31(18-11-9-16(28)10-12-18)25(33)21-20(26)23(27)35-30-21/h7-14,17,22H,2-6H2,1H3,(H,29,32)/t22-/m0/s1.

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

4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-1,2-thiazole-3-carboxamide has a molecular weight of 536.46 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 98101823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).