3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one

C21H23N3OS — CID 3063306

IUPAC3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1=CCN(CCCSc2ccccc2)CC1
InChIInChI=1S/C21H23N3OS/c25-21-22-19-9-4-5-10-20(19)24(21)17-11-14-23(15-12-17)13-6-16-26-18-7-2-1-3-8-18/h1-5,7-11H,6,12-16H2,(H,22,25)
InChIKeySPOUJVRGQYCWKG-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.06
Rot. Bonds6

About 3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one

3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one (PubChem CID 3063306) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
PubChem CID3063306
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1=CCN(CCCSc2ccccc2)CC1
InChIInChI=1S/C21H23N3OS/c25-21-22-19-9-4-5-10-20(19)24(21)17-11-14-23(15-12-17)13-6-16-26-18-7-2-1-3-8-18/h1-5,7-11H,6,12-16H2,(H,22,25)
InChIKeySPOUJVRGQYCWKG-UHFFFAOYSA-N
XLogP4.06
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzo[d]imidazol-2(3H)-one
CID 23369455
1-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzo[d]imidazol-2(3H)-one
CID 23369457
N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-2-(phenylthio)acetamide
CID 25105708
Benzimidazolone scaffold, 15g
CID 25256850
Benzimidazolone scaffold, 15c
CID 42618263
Benzimidazolone scaffold, 15i
CID 42618265
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-(phenylsulfanyl)acetamide
CID 6461251
1-(1-Cyclohexyl-piperidin-4-yl)-1,3-dihydro-benzoimidazol-2-one
CID 44253016
3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one
CID 2088593
N-(3-fluorophenyl)-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-3,6-dihydropyridine-1(2H)-carboxamide
CID 3239571
[4-(2-oxo(3-hydrobenzimidazolyl))piperidyl]-N-benzamide
CID 6625442
2-Benzimidazolinone, 1-(1-(3-phenylsulfonylpropyl)-4-piperidyl)-
CID 424755

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one (CID 3063306) is 3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1=CCN(CCCSc2ccccc2)CC1.
What is the InChIKey of 3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is SPOUJVRGQYCWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c25-21-22-19-9-4-5-10-20(19)24(21)17-11-14-23(15-12-17)13-6-16-26-18-7-2-1-3-8-18/h1-5,7-11H,6,12-16H2,(H,22,25).
What are the key properties of 3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one?
3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 365.50 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 3063306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).