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

C26H28Cl2N6O3S — CID 23724126

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

3-[5-chloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol (PubChem CID 23724126) has the molecular formula C26H28Cl2N6O3S and a molecular weight of 575.52 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol
• PubChem CID: 23724126
• Molecular Formula: C26H28Cl2N6O3S
• Molecular Weight: 575.52 g/mol
• Exact Mass: 574.13
• IUPAC Name: 3-[5-chloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol
• SMILES: O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(Cl)c(N5CCCCC5)cc4n3CCCO)n2)ccc1Cl
• InChI: InChI=1S/C26H28Cl2N6O3S/c27-18-6-5-17(13-23(18)34(36)37)21-16-38-26(31-21)29-8-7-25-30-20-14-19(28)22(32-9-2-1-3-10-32)15-24(20)33(25)11-4-12-35/h5-6,13-16,35H,1-4,7-12H2,(H,29,31)
• InChIKey: AAUGFCFQCVTDMG-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 109.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.52
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[5-chloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol (CID 23724126) is 3-[5-chloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol.

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

The canonical SMILES for 3-[5-chloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol is O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(Cl)c(N5CCCCC5)cc4n3CCCO)n2)ccc1Cl.

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

The InChIKey is AAUGFCFQCVTDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N6O3S/c27-18-6-5-17(13-23(18)34(36)37)21-16-38-26(31-21)29-8-7-25-30-20-14-19(28)22(32-9-2-1-3-10-32)15-24(20)33(25)11-4-12-35/h5-6,13-16,35H,1-4,7-12H2,(H,29,31).

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

3-[5-chloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol has a molecular weight of 575.52 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol is sourced from PubChem (CID 23724126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).