1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

C29H32FN3O2S — CID 139748075

IUPAC1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESO=C(c1ccccc1)N1C(=O)N(CCN2CCC(c3csc4cc(F)ccc34)CC2)C2CCCCC21
InChIInChI=1S/C29H32FN3O2S/c30-22-10-11-23-24(19-36-27(23)18-22)20-12-14-31(15-13-20)16-17-32-25-8-4-5-9-26(25)33(29(32)35)28(34)21-6-2-1-3-7-21/h1-3,6-7,10-11,18-20,25-26H,4-5,8-9,12-17H2
InChIKeyOPNSUIIHHHWHGQ-UHFFFAOYSA-N
MW505.66 g/mol
LogP6.11
Rot. Bonds5

About 1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (PubChem CID 139748075) has the molecular formula C29H32FN3O2S and a molecular weight of 505.66 g/mol. Its IUPAC name is 1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.

Molecular Properties

Compound Name1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
PubChem CID139748075
Molecular FormulaC29H32FN3O2S
Molecular Weight505.66 g/mol
Exact Mass505.22
IUPAC Name1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESO=C(c1ccccc1)N1C(=O)N(CCN2CCC(c3csc4cc(F)ccc34)CC2)C2CCCCC21
InChIInChI=1S/C29H32FN3O2S/c30-22-10-11-23-24(19-36-27(23)18-22)20-12-14-31(15-13-20)16-17-32-25-8-4-5-9-26(25)33(29(32)35)28(34)21-6-2-1-3-7-21/h1-3,6-7,10-11,18-20,25-26H,4-5,8-9,12-17H2
InChIKeyOPNSUIIHHHWHGQ-UHFFFAOYSA-N
XLogP6.11
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The IUPAC name of 1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (CID 139748075) is 1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.
What is the SMILES notation for 1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The canonical SMILES for 1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is O=C(c1ccccc1)N1C(=O)N(CCN2CCC(c3csc4cc(F)ccc34)CC2)C2CCCCC21.
What is the InChIKey of 1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The InChIKey is OPNSUIIHHHWHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2S/c30-22-10-11-23-24(19-36-27(23)18-22)20-12-14-31(15-13-20)16-17-32-25-8-4-5-9-26(25)33(29(32)35)28(34)21-6-2-1-3-7-21/h1-3,6-7,10-11,18-20,25-26H,4-5,8-9,12-17H2.
What are the key properties of 1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one has a molecular weight of 505.66 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is sourced from PubChem (CID 139748075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).