3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]benzamide

C31H37Cl2FN6O3S2 — CID 23030617

About 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]benzamide

3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]benzamide (PubChem CID 23030617) has the molecular formula C31H37Cl2FN6O3S2 and a molecular weight of 695.71 g/mol. Its IUPAC name is 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]benzamide
• PubChem CID: 23030617
• Molecular Formula: C31H37Cl2FN6O3S2
• Molecular Weight: 695.71 g/mol
• Exact Mass: 694.17
• IUPAC Name: 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]benzamide
• SMILES: COCC(=O)N1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1
• InChI: InChI=1S/C31H37Cl2FN6O3S2/c1-43-18-26(41)38-9-11-39(12-10-38)28-23(33)15-20(16-24(28)34)29(42)36-31-35-27(25-17-21(32)19-44-25)30(45-31)40-13-7-37(8-14-40)22-5-3-2-4-6-22/h15-17,19,22H,2-14,18H2,1H3,(H,35,36,42)
• InChIKey: PSAQPSRJSCSSRZ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 81.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.71
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]benzamide?

The IUPAC name of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]benzamide (CID 23030617) is 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]benzamide.

What is the SMILES notation for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]benzamide?

The canonical SMILES for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]benzamide is COCC(=O)N1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1.

What is the InChIKey of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]benzamide?

The InChIKey is PSAQPSRJSCSSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2FN6O3S2/c1-43-18-26(41)38-9-11-39(12-10-38)28-23(33)15-20(16-24(28)34)29(42)36-31-35-27(25-17-21(32)19-44-25)30(45-31)40-13-7-37(8-14-40)22-5-3-2-4-6-22/h15-17,19,22H,2-14,18H2,1H3,(H,35,36,42).

What are the key properties of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]benzamide?

3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]benzamide has a molecular weight of 695.71 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 23030617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).