N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-3,5-difluorobenzamide

C30H33ClF2N6OS2 — CID 23030624

About N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-3,5-difluorobenzamide

N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-3,5-difluorobenzamide (PubChem CID 23030624) has the molecular formula C30H33ClF2N6OS2 and a molecular weight of 631.22 g/mol. Its IUPAC name is N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-3,5-difluorobenzamide.

Molecular Properties

• Compound Name: N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-3,5-difluorobenzamide
• PubChem CID: 23030624
• Molecular Formula: C30H33ClF2N6OS2
• Molecular Weight: 631.22 g/mol
• Exact Mass: 630.18
• IUPAC Name: N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-3,5-difluorobenzamide
• SMILES: N#CC1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2F)CC1
• InChI: InChI=1S/C30H33ClF2N6OS2/c31-21-16-25(41-18-21)26-29(39-12-10-37(11-13-39)22-4-2-1-3-5-22)42-30(35-26)36-28(40)20-14-23(32)27(24(33)15-20)38-8-6-19(17-34)7-9-38/h14-16,18-19,22H,1-13H2,(H,35,36,40)
• InChIKey: VOMRDALLNAJCMN-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 75.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.22
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-3,5-difluorobenzamide?

The IUPAC name of N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-3,5-difluorobenzamide (CID 23030624) is N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-3,5-difluorobenzamide.

What is the SMILES notation for N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-3,5-difluorobenzamide?

The canonical SMILES for N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-3,5-difluorobenzamide is N#CC1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2F)CC1.

What is the InChIKey of N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-3,5-difluorobenzamide?

The InChIKey is VOMRDALLNAJCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N6OS2/c31-21-16-25(41-18-21)26-29(39-12-10-37(11-13-39)22-4-2-1-3-5-22)42-30(35-26)36-28(40)20-14-23(32)27(24(33)15-20)38-8-6-19(17-34)7-9-38/h14-16,18-19,22H,1-13H2,(H,35,36,40).

What are the key properties of N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-3,5-difluorobenzamide?

N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-3,5-difluorobenzamide has a molecular weight of 631.22 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-3,5-difluorobenzamide is sourced from PubChem (CID 23030624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).