3-[(1R)-1-[2-chloro-3-(piperidin-4-ylmethoxy)phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)-2-sulfanylbenzamide

C30H33ClN4O5S — CID 91499801

About 3-[(1R)-1-[2-chloro-3-(piperidin-4-ylmethoxy)phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)-2-sulfanylbenzamide

3-[(1R)-1-[2-chloro-3-(piperidin-4-ylmethoxy)phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)-2-sulfanylbenzamide (PubChem CID 91499801) has the molecular formula C30H33ClN4O5S and a molecular weight of 597.14 g/mol. Its IUPAC name is 3-[(1R)-1-[2-chloro-3-(piperidin-4-ylmethoxy)phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)-2-sulfanylbenzamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-[2-chloro-3-(piperidin-4-ylmethoxy)phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)-2-sulfanylbenzamide
• PubChem CID: 91499801
• Molecular Formula: C30H33ClN4O5S
• Molecular Weight: 597.14 g/mol
• Exact Mass: 596.19
• IUPAC Name: 3-[(1R)-1-[2-chloro-3-(piperidin-4-ylmethoxy)phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)-2-sulfanylbenzamide
• SMILES: COc1cc2ncn(-c3cc(O[C@H](C)c4cccc(OCC5CCNCC5)c4Cl)c(S)c(C(N)=O)c3)c2cc1OC
• InChI: InChI=1S/C30H33ClN4O5S/c1-17(20-5-4-6-24(28(20)31)39-15-18-7-9-33-10-8-18)40-27-12-19(11-21(29(27)41)30(32)36)35-16-34-22-13-25(37-2)26(38-3)14-23(22)35/h4-6,11-14,16-18,33,41H,7-10,15H2,1-3H3,(H2,32,36)/t17-/m1/s1
• InChIKey: SEYMOCUVHIFTHU-QGZVFWFLSA-N
• XLogP: 5.60
• TPSA: 109.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.14
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-chloro-3-(piperidin-4-ylmethoxy)phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)-2-sulfanylbenzamide?

The IUPAC name of 3-[(1R)-1-[2-chloro-3-(piperidin-4-ylmethoxy)phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)-2-sulfanylbenzamide (CID 91499801) is 3-[(1R)-1-[2-chloro-3-(piperidin-4-ylmethoxy)phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)-2-sulfanylbenzamide.

What is the SMILES notation for 3-[(1R)-1-[2-chloro-3-(piperidin-4-ylmethoxy)phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)-2-sulfanylbenzamide?

The canonical SMILES for 3-[(1R)-1-[2-chloro-3-(piperidin-4-ylmethoxy)phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)-2-sulfanylbenzamide is COc1cc2ncn(-c3cc(O[C@H](C)c4cccc(OCC5CCNCC5)c4Cl)c(S)c(C(N)=O)c3)c2cc1OC.

What is the InChIKey of 3-[(1R)-1-[2-chloro-3-(piperidin-4-ylmethoxy)phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)-2-sulfanylbenzamide?

The InChIKey is SEYMOCUVHIFTHU-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H33ClN4O5S/c1-17(20-5-4-6-24(28(20)31)39-15-18-7-9-33-10-8-18)40-27-12-19(11-21(29(27)41)30(32)36)35-16-34-22-13-25(37-2)26(38-3)14-23(22)35/h4-6,11-14,16-18,33,41H,7-10,15H2,1-3H3,(H2,32,36)/t17-/m1/s1.

What are the key properties of 3-[(1R)-1-[2-chloro-3-(piperidin-4-ylmethoxy)phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)-2-sulfanylbenzamide?

3-[(1R)-1-[2-chloro-3-(piperidin-4-ylmethoxy)phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)-2-sulfanylbenzamide has a molecular weight of 597.14 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[2-chloro-3-(piperidin-4-ylmethoxy)phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)-2-sulfanylbenzamide is sourced from PubChem (CID 91499801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).