4-(benzimidazol-1-yl)-N-[2-(4-carbamoylphenyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide

C33H27FN6O2S — CID 172533316

IUPAC4-(benzimidazol-1-yl)-N-[2-(4-carbamoylphenyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2cc3c(N(C(=O)c4ccc(-n5cnc6ccccc65)cc4F)[C@@H]4CCCNC4)nccc3s2)cc1
InChIInChI=1S/C33H27FN6O2S/c34-26-16-22(39-19-38-27-5-1-2-6-28(27)39)11-12-24(26)33(42)40(23-4-3-14-36-18-23)32-25-17-30(43-29(25)13-15-37-32)20-7-9-21(10-8-20)31(35)41/h1-2,5-13,15-17,19,23,36H,3-4,14,18H2,(H2,35,41)/t23-/m1/s1
InChIKeyOQHKSQMZYQXLEM-HSZRJFAPSA-N
MW590.68 g/mol
LogP5.94
Rot. Bonds6

About 4-(benzimidazol-1-yl)-N-[2-(4-carbamoylphenyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide

4-(benzimidazol-1-yl)-N-[2-(4-carbamoylphenyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172533316) has the molecular formula C33H27FN6O2S and a molecular weight of 590.68 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-N-[2-(4-carbamoylphenyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-N-[2-(4-carbamoylphenyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172533316
Molecular FormulaC33H27FN6O2S
Molecular Weight590.68 g/mol
Exact Mass590.19
IUPAC Name4-(benzimidazol-1-yl)-N-[2-(4-carbamoylphenyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2cc3c(N(C(=O)c4ccc(-n5cnc6ccccc65)cc4F)[C@@H]4CCCNC4)nccc3s2)cc1
InChIInChI=1S/C33H27FN6O2S/c34-26-16-22(39-19-38-27-5-1-2-6-28(27)39)11-12-24(26)33(42)40(23-4-3-14-36-18-23)32-25-17-30(43-29(25)13-15-37-32)20-7-9-21(10-8-20)31(35)41/h1-2,5-13,15-17,19,23,36H,3-4,14,18H2,(H2,35,41)/t23-/m1/s1
InChIKeyOQHKSQMZYQXLEM-HSZRJFAPSA-N
XLogP5.94
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-N-[2-(4-carbamoylphenyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 4-(benzimidazol-1-yl)-N-[2-(4-carbamoylphenyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide (CID 172533316) is 4-(benzimidazol-1-yl)-N-[2-(4-carbamoylphenyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 4-(benzimidazol-1-yl)-N-[2-(4-carbamoylphenyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 4-(benzimidazol-1-yl)-N-[2-(4-carbamoylphenyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide is NC(=O)c1ccc(-c2cc3c(N(C(=O)c4ccc(-n5cnc6ccccc65)cc4F)[C@@H]4CCCNC4)nccc3s2)cc1.
What is the InChIKey of 4-(benzimidazol-1-yl)-N-[2-(4-carbamoylphenyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is OQHKSQMZYQXLEM-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H27FN6O2S/c34-26-16-22(39-19-38-27-5-1-2-6-28(27)39)11-12-24(26)33(42)40(23-4-3-14-36-18-23)32-25-17-30(43-29(25)13-15-37-32)20-7-9-21(10-8-20)31(35)41/h1-2,5-13,15-17,19,23,36H,3-4,14,18H2,(H2,35,41)/t23-/m1/s1.
What are the key properties of 4-(benzimidazol-1-yl)-N-[2-(4-carbamoylphenyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide?
4-(benzimidazol-1-yl)-N-[2-(4-carbamoylphenyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 590.68 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-N-[2-(4-carbamoylphenyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172533316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).