1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one

C25H30N4O3S — CID 55483571

IUPAC1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C25H30N4O3S/c30-24(14-11-19-9-12-21(13-10-19)33(31,32)29-16-3-4-17-29)28-15-5-6-20(18-28)25-26-22-7-1-2-8-23(22)27-25/h1-2,7-10,12-13,20H,3-6,11,14-18H2,(H,26,27)
InChIKeyODHRYGUGCYSOLU-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.69
Rot. Bonds6

About 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one

1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one (PubChem CID 55483571) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
PubChem CID55483571
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C25H30N4O3S/c30-24(14-11-19-9-12-21(13-10-19)33(31,32)29-16-3-4-17-29)28-15-5-6-20(18-28)25-26-22-7-1-2-8-23(22)27-25/h1-2,7-10,12-13,20H,3-6,11,14-18H2,(H,26,27)
InChIKeyODHRYGUGCYSOLU-UHFFFAOYSA-N
XLogP3.69
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 46684083
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one
CID 55790773
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90505755
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173608
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 35348246
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 95869645
(3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-phenylpentan-1-one
CID 56933092
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 55653094
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
1-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidine-2,5-dione
CID 46971035

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one (CID 55483571) is 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one is O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
The InChIKey is ODHRYGUGCYSOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c30-24(14-11-19-9-12-21(13-10-19)33(31,32)29-16-3-4-17-29)28-15-5-6-20(18-28)25-26-22-7-1-2-8-23(22)27-25/h1-2,7-10,12-13,20H,3-6,11,14-18H2,(H,26,27).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one has a molecular weight of 466.61 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 55483571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).