3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-(5-pyridin-2-ylbenzimidazol-1-yl)thiophene-2-carboxamide

C30H28ClN5O3S — CID 69014850

About 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-(5-pyridin-2-ylbenzimidazol-1-yl)thiophene-2-carboxamide

3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-(5-pyridin-2-ylbenzimidazol-1-yl)thiophene-2-carboxamide (PubChem CID 69014850) has the molecular formula C30H28ClN5O3S and a molecular weight of 574.11 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-(5-pyridin-2-ylbenzimidazol-1-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-(5-pyridin-2-ylbenzimidazol-1-yl)thiophene-2-carboxamide
• PubChem CID: 69014850
• Molecular Formula: C30H28ClN5O3S
• Molecular Weight: 574.11 g/mol
• Exact Mass: 573.16
• IUPAC Name: 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-(5-pyridin-2-ylbenzimidazol-1-yl)thiophene-2-carboxamide
• SMILES: C[C@@H](Oc1cc(-n2cnc3cc(-c4ccccn4)ccc32)sc1C(N)=O)c1cccc(OC2CCNCC2)c1Cl
• InChI: InChI=1S/C30H28ClN5O3S/c1-18(21-5-4-7-25(28(21)31)39-20-10-13-33-14-11-20)38-26-16-27(40-29(26)30(32)37)36-17-35-23-15-19(8-9-24(23)36)22-6-2-3-12-34-22/h2-9,12,15-18,20,33H,10-11,13-14H2,1H3,(H2,32,37)/t18-/m1/s1
• InChIKey: VNVKWYULQZZSMK-GOSISDBHSA-N
• XLogP: 6.17
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.11
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-(5-pyridin-2-ylbenzimidazol-1-yl)thiophene-2-carboxamide?

The IUPAC name of 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-(5-pyridin-2-ylbenzimidazol-1-yl)thiophene-2-carboxamide (CID 69014850) is 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-(5-pyridin-2-ylbenzimidazol-1-yl)thiophene-2-carboxamide.

What is the SMILES notation for 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-(5-pyridin-2-ylbenzimidazol-1-yl)thiophene-2-carboxamide?

The canonical SMILES for 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-(5-pyridin-2-ylbenzimidazol-1-yl)thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3cc(-c4ccccn4)ccc32)sc1C(N)=O)c1cccc(OC2CCNCC2)c1Cl.

What is the InChIKey of 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-(5-pyridin-2-ylbenzimidazol-1-yl)thiophene-2-carboxamide?

The InChIKey is VNVKWYULQZZSMK-GOSISDBHSA-N. The full InChI is InChI=1S/C30H28ClN5O3S/c1-18(21-5-4-7-25(28(21)31)39-20-10-13-33-14-11-20)38-26-16-27(40-29(26)30(32)37)36-17-35-23-15-19(8-9-24(23)36)22-6-2-3-12-34-22/h2-9,12,15-18,20,33H,10-11,13-14H2,1H3,(H2,32,37)/t18-/m1/s1.

What are the key properties of 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-(5-pyridin-2-ylbenzimidazol-1-yl)thiophene-2-carboxamide?

3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-(5-pyridin-2-ylbenzimidazol-1-yl)thiophene-2-carboxamide has a molecular weight of 574.11 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]-5-(5-pyridin-2-ylbenzimidazol-1-yl)thiophene-2-carboxamide is sourced from PubChem (CID 69014850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).