2-[6-[4-(2-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C33H33BrF3N5O4S — CID 58429189

About 2-[6-[4-(2-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-[6-[4-(2-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58429189) has the molecular formula C33H33BrF3N5O4S and a molecular weight of 732.62 g/mol. Its IUPAC name is 2-[6-[4-(2-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[4-(2-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 58429189
• Molecular Formula: C33H33BrF3N5O4S
• Molecular Weight: 732.62 g/mol
• Exact Mass: 731.14
• IUPAC Name: 2-[6-[4-(2-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: O=C(Cc1ccc(N2CCCN(S(=O)(=O)c3ccccc3Br)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C33H33BrF3N5O4S/c34-26-9-4-5-10-28(26)47(44,45)42-16-6-15-40(19-20-42)29-12-11-23(22-38-29)21-27(43)30-31(33(35,36)37)39-32(46-30)41-17-13-25(14-18-41)24-7-2-1-3-8-24/h1-5,7-12,22,25H,6,13-21H2
• InChIKey: QBPVJDFYQTTXHS-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 99.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.62
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The IUPAC name of 2-[6-[4-(2-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58429189) is 2-[6-[4-(2-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

What is the SMILES notation for 2-[6-[4-(2-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The canonical SMILES for 2-[6-[4-(2-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N2CCCN(S(=O)(=O)c3ccccc3Br)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.

What is the InChIKey of 2-[6-[4-(2-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The InChIKey is QBPVJDFYQTTXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrF3N5O4S/c34-26-9-4-5-10-28(26)47(44,45)42-16-6-15-40(19-20-42)29-12-11-23(22-38-29)21-27(43)30-31(33(35,36)37)39-32(46-30)41-17-13-25(14-18-41)24-7-2-1-3-8-24/h1-5,7-12,22,25H,6,13-21H2.

What are the key properties of 2-[6-[4-(2-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

2-[6-[4-(2-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 732.62 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(2-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58429189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).