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

C30H35Cl2N5O3S2 — CID 23030665

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

1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 23030665) has the molecular formula C30H35Cl2N5O3S2 and a molecular weight of 648.68 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]phenyl]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]phenyl]piperidine-4-carboxylic acid
• PubChem CID: 23030665
• Molecular Formula: C30H35Cl2N5O3S2
• Molecular Weight: 648.68 g/mol
• Exact Mass: 647.16
• IUPAC Name: 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid
• SMILES: O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(N2CCC(C(=O)O)CC2)c(Cl)c1
• InChI: InChI=1S/C30H35Cl2N5O3S2/c31-21-17-25(41-18-21)26-28(37-14-12-35(13-15-37)22-4-2-1-3-5-22)42-30(33-26)34-27(38)20-6-7-24(23(32)16-20)36-10-8-19(9-11-36)29(39)40/h6-7,16-19,22H,1-5,8-15H2,(H,39,40)(H,33,34,38)
• InChIKey: ATOPATCTSRBVMO-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.68
LogP ≤ 5	7.19
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]phenyl]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]phenyl]piperidine-4-carboxylic acid (CID 23030665) is 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]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]phenyl]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]phenyl]piperidine-4-carboxylic acid is O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(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]phenyl]piperidine-4-carboxylic acid?

The InChIKey is ATOPATCTSRBVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N5O3S2/c31-21-17-25(41-18-21)26-28(37-14-12-35(13-15-37)22-4-2-1-3-5-22)42-30(33-26)34-27(38)20-6-7-24(23(32)16-20)36-10-8-19(9-11-36)29(39)40/h6-7,16-19,22H,1-5,8-15H2,(H,39,40)(H,33,34,38).

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]phenyl]piperidine-4-carboxylic acid?

1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 648.68 g/mol, XLogP of 7.19, 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]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 23030665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).