1-[4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]piperidine-4-carboxamide

C30H35ClF2N6O2S2 — CID 87274238

About 1-[4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]piperidine-4-carboxamide

1-[4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]piperidine-4-carboxamide (PubChem CID 87274238) has the molecular formula C30H35ClF2N6O2S2 and a molecular weight of 649.23 g/mol. Its IUPAC name is 1-[4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]piperidine-4-carboxamide
• PubChem CID: 87274238
• Molecular Formula: C30H35ClF2N6O2S2
• Molecular Weight: 649.23 g/mol
• Exact Mass: 648.19
• IUPAC Name: 1-[4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2F)CC1
• InChI: InChI=1S/C30H35ClF2N6O2S2/c31-20-16-24(42-17-20)25-29(39-12-10-37(11-13-39)21-4-2-1-3-5-21)43-30(35-25)36-28(41)19-14-22(32)26(23(33)15-19)38-8-6-18(7-9-38)27(34)40/h14-18,21H,1-13H2,(H2,34,40)(H,35,36,41)
• InChIKey: FHMIJSAEEBNIFS-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 94.80 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	649.23
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]piperidine-4-carboxamide (CID 87274238) is 1-[4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]piperidine-4-carboxamide is NC(=O)C1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2F)CC1.

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

The InChIKey is FHMIJSAEEBNIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF2N6O2S2/c31-20-16-24(42-17-20)25-29(39-12-10-37(11-13-39)21-4-2-1-3-5-21)43-30(35-25)36-28(41)19-14-22(32)26(23(33)15-19)38-8-6-18(7-9-38)27(34)40/h14-18,21H,1-13H2,(H2,34,40)(H,35,36,41).

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

1-[4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]piperidine-4-carboxamide has a molecular weight of 649.23 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]piperidine-4-carboxamide is sourced from PubChem (CID 87274238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).