acetylene;(5-bromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide

C33H33BrFN5O3S — CID 144766388

About acetylene;(5-bromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide

acetylene;(5-bromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 144766388) has the molecular formula C33H33BrFN5O3S and a molecular weight of 678.63 g/mol. Its IUPAC name is acetylene;(5-bromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: acetylene;(5-bromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 144766388
• Molecular Formula: C33H33BrFN5O3S
• Molecular Weight: 678.63 g/mol
• Exact Mass: 677.15
• IUPAC Name: acetylene;(5-bromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
• SMILES: C#C.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)ccc12.O=C(c1cn2c(Br)cccc2n1)N1CCCCC1
• InChI: InChI=1S/C18H17FN2O2S.C13H14BrN3O.C2H2/c1-20-18(22)16-14-9-8-13(21(2)24-3)10-15(14)23-17(16)11-4-6-12(19)7-5-11;14-11-5-4-6-12-15-10(9-17(11)12)13(18)16-7-2-1-3-8-16;1-2/h4-10H,1-3H3,(H,20,22);4-6,9H,1-3,7-8H2;1-2H
• InChIKey: OIZVZLILMVFZLY-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.63
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;(5-bromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of acetylene;(5-bromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide (CID 144766388) is acetylene;(5-bromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for acetylene;(5-bromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for acetylene;(5-bromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide is C#C.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)ccc12.O=C(c1cn2c(Br)cccc2n1)N1CCCCC1.

What is the InChIKey of acetylene;(5-bromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is OIZVZLILMVFZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S.C13H14BrN3O.C2H2/c1-20-18(22)16-14-9-8-13(21(2)24-3)10-15(14)23-17(16)11-4-6-12(19)7-5-11;14-11-5-4-6-12-15-10(9-17(11)12)13(18)16-7-2-1-3-8-16;1-2/h4-10H,1-3H3,(H,20,22);4-6,9H,1-3,7-8H2;1-2H.

What are the key properties of acetylene;(5-bromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

acetylene;(5-bromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 678.63 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(5-bromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144766388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).