5-fluoro-N-methyl-2-[1-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]-2-sulfanylideneimidazo[4,5-c]pyridin-3-yl]-N-propan-2-ylbenzamide

C30H32FN7O2S — CID 134347735

About 5-fluoro-N-methyl-2-[1-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]-2-sulfanylideneimidazo[4,5-c]pyridin-3-yl]-N-propan-2-ylbenzamide

5-fluoro-N-methyl-2-[1-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]-2-sulfanylideneimidazo[4,5-c]pyridin-3-yl]-N-propan-2-ylbenzamide (PubChem CID 134347735) has the molecular formula C30H32FN7O2S and a molecular weight of 573.70 g/mol. Its IUPAC name is 5-fluoro-N-methyl-2-[1-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]-2-sulfanylideneimidazo[4,5-c]pyridin-3-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 5-fluoro-N-methyl-2-[1-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]-2-sulfanylideneimidazo[4,5-c]pyridin-3-yl]-N-propan-2-ylbenzamide
• PubChem CID: 134347735
• Molecular Formula: C30H32FN7O2S
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.23
• IUPAC Name: 5-fluoro-N-methyl-2-[1-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]-2-sulfanylideneimidazo[4,5-c]pyridin-3-yl]-N-propan-2-ylbenzamide
• SMILES: CC(C)N(C)C(=O)c1cc(F)ccc1-n1c(=S)n(C2CCCN(Cc3ccc4[nH]c(=O)[nH]c4c3)C2)c2ccncc21
• InChI: InChI=1S/C30H32FN7O2S/c1-18(2)35(3)28(39)22-14-20(31)7-9-25(22)38-27-15-32-11-10-26(27)37(30(38)41)21-5-4-12-36(17-21)16-19-6-8-23-24(13-19)34-29(40)33-23/h6-11,13-15,18,21H,4-5,12,16-17H2,1-3H3,(H2,33,34,40)
• InChIKey: OTUGFRXUZBSNLN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 94.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-2-[1-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]-2-sulfanylideneimidazo[4,5-c]pyridin-3-yl]-N-propan-2-ylbenzamide?

The IUPAC name of 5-fluoro-N-methyl-2-[1-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]-2-sulfanylideneimidazo[4,5-c]pyridin-3-yl]-N-propan-2-ylbenzamide (CID 134347735) is 5-fluoro-N-methyl-2-[1-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]-2-sulfanylideneimidazo[4,5-c]pyridin-3-yl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 5-fluoro-N-methyl-2-[1-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]-2-sulfanylideneimidazo[4,5-c]pyridin-3-yl]-N-propan-2-ylbenzamide?

The canonical SMILES for 5-fluoro-N-methyl-2-[1-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]-2-sulfanylideneimidazo[4,5-c]pyridin-3-yl]-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1cc(F)ccc1-n1c(=S)n(C2CCCN(Cc3ccc4[nH]c(=O)[nH]c4c3)C2)c2ccncc21.

What is the InChIKey of 5-fluoro-N-methyl-2-[1-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]-2-sulfanylideneimidazo[4,5-c]pyridin-3-yl]-N-propan-2-ylbenzamide?

The InChIKey is OTUGFRXUZBSNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O2S/c1-18(2)35(3)28(39)22-14-20(31)7-9-25(22)38-27-15-32-11-10-26(27)37(30(38)41)21-5-4-12-36(17-21)16-19-6-8-23-24(13-19)34-29(40)33-23/h6-11,13-15,18,21H,4-5,12,16-17H2,1-3H3,(H2,33,34,40).

What are the key properties of 5-fluoro-N-methyl-2-[1-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]-2-sulfanylideneimidazo[4,5-c]pyridin-3-yl]-N-propan-2-ylbenzamide?

5-fluoro-N-methyl-2-[1-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]-2-sulfanylideneimidazo[4,5-c]pyridin-3-yl]-N-propan-2-ylbenzamide has a molecular weight of 573.70 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-methyl-2-[1-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]-2-sulfanylideneimidazo[4,5-c]pyridin-3-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 134347735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).