5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one

C15H20BrN3O2 — CID 135304423

IUPAC5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(Br)cc2n1CCC[C@H]1NCCC[C@@H]1O
InChIInChI=1S/C15H20BrN3O2/c16-10-5-6-11-13(9-10)19(15(21)18-11)8-2-3-12-14(20)4-1-7-17-12/h5-6,9,12,14,17,20H,1-4,7-8H2,(H,18,21)/t12-,14+/m1/s1
InChIKeyYZKCSFRYOWSCMD-OCCSQVGLSA-N
MW354.25 g/mol
LogP1.99
Rot. Bonds4

About 5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one

5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one (PubChem CID 135304423) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one
PubChem CID135304423
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(Br)cc2n1CCC[C@H]1NCCC[C@@H]1O
InChIInChI=1S/C15H20BrN3O2/c16-10-5-6-11-13(9-10)19(15(21)18-11)8-2-3-12-14(20)4-1-7-17-12/h5-6,9,12,14,17,20H,1-4,7-8H2,(H,18,21)/t12-,14+/m1/s1
InChIKeyYZKCSFRYOWSCMD-OCCSQVGLSA-N
XLogP1.99
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-2-[3-(5-bromobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304084
5-bromo-3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 177301987
(2R,3S)-2-[3-(5,6-dibromobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304190
3-[3-(pyrrolidin-2-ylmethoxy)propyl]-1H-benzimidazol-2-one
CID 106937791
2-(3-hydroxypropyl)piperidin-3-ol
CID 67216192
(2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304029
(2R,3S)-2-[3-(5-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304185
(2R,3S)-2-[3-(5-bromo-6-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride
CID 142746395
(2R,3S)-2-[3-(6-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 142411668
(2R,3S)-2-[3-(6-chloroimidazo[4,5-c]pyridin-1-yl)propyl]piperidin-3-ol
CID 135304307
(2S,3S)-2-butylpiperidin-3-ol
CID 102039830
3-[3-(piperidin-2-ylmethoxy)propyl]-1H-benzimidazol-2-one
CID 106937761

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one (CID 135304423) is 5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccc(Br)cc2n1CCC[C@H]1NCCC[C@@H]1O.
What is the InChIKey of 5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one?
The InChIKey is YZKCSFRYOWSCMD-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c16-10-5-6-11-13(9-10)19(15(21)18-11)8-2-3-12-14(20)4-1-7-17-12/h5-6,9,12,14,17,20H,1-4,7-8H2,(H,18,21)/t12-,14+/m1/s1.
What are the key properties of 5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one?
5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one has a molecular weight of 354.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 135304423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).