3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-chloro-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol

C28H31Cl3N6OS — CID 23724137

About 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-chloro-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol

3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-chloro-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol (PubChem CID 23724137) has the molecular formula C28H31Cl3N6OS and a molecular weight of 606.02 g/mol. Its IUPAC name is 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-chloro-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-chloro-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol
• PubChem CID: 23724137
• Molecular Formula: C28H31Cl3N6OS
• Molecular Weight: 606.02 g/mol
• Exact Mass: 604.13
• IUPAC Name: 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-chloro-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol
• SMILES: Nc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(N5CCCCC5)cc4n3CCCO)n2)cc1Cl
• InChI: InChI=1S/C28H31Cl3N6OS/c29-18-14-21-25(15-24(18)35-7-2-1-3-8-35)36(10-5-11-38)27(33-21)23-6-4-9-37(23)28-34-22(16-39-28)17-12-19(30)26(32)20(31)13-17/h12-16,23,38H,1-11,32H2
• InChIKey: BQJLZKQVGRSAHG-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.02
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-chloro-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol?

The IUPAC name of 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-chloro-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol (CID 23724137) is 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-chloro-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol.

What is the SMILES notation for 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-chloro-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol?

The canonical SMILES for 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-chloro-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol is Nc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(N5CCCCC5)cc4n3CCCO)n2)cc1Cl.

What is the InChIKey of 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-chloro-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol?

The InChIKey is BQJLZKQVGRSAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl3N6OS/c29-18-14-21-25(15-24(18)35-7-2-1-3-8-35)36(10-5-11-38)27(33-21)23-6-4-9-37(23)28-34-22(16-39-28)17-12-19(30)26(32)20(31)13-17/h12-16,23,38H,1-11,32H2.

What are the key properties of 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-chloro-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol?

3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-chloro-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol has a molecular weight of 606.02 g/mol, XLogP of 7.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-chloro-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol is sourced from PubChem (CID 23724137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).