3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide

C29H33ClN4O5S — CID 24831471

About 3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide

3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide (PubChem CID 24831471) has the molecular formula C29H33ClN4O5S and a molecular weight of 585.13 g/mol. Its IUPAC name is 3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
• PubChem CID: 24831471
• Molecular Formula: C29H33ClN4O5S
• Molecular Weight: 585.13 g/mol
• Exact Mass: 584.19
• IUPAC Name: 3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
• SMILES: COc1cc2ncn(-c3cc(O[C@H](C)c4cccc(OCC5CCN(C)CC5)c4Cl)c(C(N)=O)s3)c2cc1OC
• InChI: InChI=1S/C29H33ClN4O5S/c1-17(19-6-5-7-22(27(19)30)38-15-18-8-10-33(2)11-9-18)39-25-14-26(40-28(25)29(31)35)34-16-32-20-12-23(36-3)24(37-4)13-21(20)34/h5-7,12-14,16-18H,8-11,15H2,1-4H3,(H2,31,35)/t17-/m1/s1
• InChIKey: DWXQGMSOHACNKH-QGZVFWFLSA-N
• XLogP: 5.72
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.13
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide?

The IUPAC name of 3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide (CID 24831471) is 3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide.

What is the SMILES notation for 3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide?

The canonical SMILES for 3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide is COc1cc2ncn(-c3cc(O[C@H](C)c4cccc(OCC5CCN(C)CC5)c4Cl)c(C(N)=O)s3)c2cc1OC.

What is the InChIKey of 3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide?

The InChIKey is DWXQGMSOHACNKH-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H33ClN4O5S/c1-17(19-6-5-7-22(27(19)30)38-15-18-8-10-33(2)11-9-18)39-25-14-26(40-28(25)29(31)35)34-16-32-20-12-23(36-3)24(37-4)13-21(20)34/h5-7,12-14,16-18H,8-11,15H2,1-4H3,(H2,31,35)/t17-/m1/s1.

What are the key properties of 3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide?

3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide has a molecular weight of 585.13 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24831471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).