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

C23H26Cl2FN3O2S — CID 3197070

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

4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-1,2-thiazole-3-carboxamide (PubChem CID 3197070) has the molecular formula C23H26Cl2FN3O2S and a molecular weight of 498.45 g/mol. Its IUPAC name is 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-1,2-thiazole-3-carboxamide.

Molecular Properties

• Compound Name: 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-1,2-thiazole-3-carboxamide
• PubChem CID: 3197070
• Molecular Formula: C23H26Cl2FN3O2S
• Molecular Weight: 498.45 g/mol
• Exact Mass: 497.11
• IUPAC Name: 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-1,2-thiazole-3-carboxamide
• SMILES: O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)c1nsc(Cl)c1Cl)C1CCCC1
• InChI: InChI=1S/C23H26Cl2FN3O2S/c24-18-19(28-32-21(18)25)23(31)29(17-8-4-5-9-17)20(14-10-12-15(26)13-11-14)22(30)27-16-6-2-1-3-7-16/h10-13,16-17,20H,1-9H2,(H,27,30)
• InChIKey: GULNDNIBCGMRRM-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.45
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-1,2-thiazole-3-carboxamide (CID 3197070) is 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-1,2-thiazole-3-carboxamide.

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

The canonical SMILES for 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-1,2-thiazole-3-carboxamide is O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)c1nsc(Cl)c1Cl)C1CCCC1.

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

The InChIKey is GULNDNIBCGMRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN3O2S/c24-18-19(28-32-21(18)25)23(31)29(17-8-4-5-9-17)20(14-10-12-15(26)13-11-14)22(30)27-16-6-2-1-3-7-16/h10-13,16-17,20H,1-9H2,(H,27,30).

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

4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-1,2-thiazole-3-carboxamide has a molecular weight of 498.45 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 3197070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).