1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperidine-4-carboxylic acid

C30H34Cl2FN5O3S2 — CID 23030595

About 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperidine-4-carboxylic acid

1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperidine-4-carboxylic acid (PubChem CID 23030595) has the molecular formula C30H34Cl2FN5O3S2 and a molecular weight of 666.67 g/mol. Its IUPAC name is 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperidine-4-carboxylic acid
• PubChem CID: 23030595
• Molecular Formula: C30H34Cl2FN5O3S2
• Molecular Weight: 666.67 g/mol
• Exact Mass: 665.15
• IUPAC Name: 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperidine-4-carboxylic acid
• SMILES: O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(F)c(N2CCC(C(=O)O)CC2)c(Cl)c1
• InChI: InChI=1S/C30H34Cl2FN5O3S2/c31-20-16-24(42-17-20)25-28(38-12-10-36(11-13-38)21-4-2-1-3-5-21)43-30(34-25)35-27(39)19-14-22(32)26(23(33)15-19)37-8-6-18(7-9-37)29(40)41/h14-18,21H,1-13H2,(H,40,41)(H,34,35,39)
• InChIKey: JBKGINJIYRBRPI-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.67
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperidine-4-carboxylic acid (CID 23030595) is 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperidine-4-carboxylic acid is O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(F)c(N2CCC(C(=O)O)CC2)c(Cl)c1.

What is the InChIKey of 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperidine-4-carboxylic acid?

The InChIKey is JBKGINJIYRBRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2FN5O3S2/c31-20-16-24(42-17-20)25-28(38-12-10-36(11-13-38)21-4-2-1-3-5-21)43-30(34-25)35-27(39)19-14-22(32)26(23(33)15-19)37-8-6-18(7-9-37)29(40)41/h14-18,21H,1-13H2,(H,40,41)(H,34,35,39).

What are the key properties of 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperidine-4-carboxylic acid?

1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperidine-4-carboxylic acid has a molecular weight of 666.67 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 23030595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).