(3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one

C16H20N4O3 — CID 95194149

IUPAC(3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one
SMILESO=C1NCCN(C(=O)CCc2nc3ccccc3[nH]2)[C@H]1CCO
InChIInChI=1S/C16H20N4O3/c21-10-7-13-16(23)17-8-9-20(13)15(22)6-5-14-18-11-3-1-2-4-12(11)19-14/h1-4,13,21H,5-10H2,(H,17,23)(H,18,19)/t13-/m0/s1
InChIKeyBZLAFNIMNUCQOQ-ZDUSSCGKSA-N
MW316.36 g/mol
LogP0.20
Rot. Bonds5

About (3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one

(3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one (PubChem CID 95194149) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one
PubChem CID95194149
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one
SMILESO=C1NCCN(C(=O)CCc2nc3ccccc3[nH]2)[C@H]1CCO
InChIInChI=1S/C16H20N4O3/c21-10-7-13-16(23)17-8-9-20(13)15(22)6-5-14-18-11-3-1-2-4-12(11)19-14/h1-4,13,21H,5-10H2,(H,17,23)(H,18,19)/t13-/m0/s1
InChIKeyBZLAFNIMNUCQOQ-ZDUSSCGKSA-N
XLogP0.20
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
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CID 120740153
3-(1H-benzimidazol-2-yl)-1-[(2R)-2-pyridin-2-ylpiperidin-1-yl]propan-1-one
CID 99956598
3-(1H-benzimidazol-2-yl)-1-[(2S)-2-pyridin-2-ylpiperidin-1-yl]propan-1-one
CID 99956601
3-(1H-benzimidazol-2-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 154735503
1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 167883500
3-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137208112
(3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one
CID 126453334
3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 17446698
3-(1H-benzimidazol-2-yl)-1-(7-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl)propan-1-one
CID 154803317
1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidine-3-sulfonamide
CID 154738785
3-(1H-benzimidazol-2-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
CID 70764362

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one?
The IUPAC name of (3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one (CID 95194149) is (3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one?
The canonical SMILES for (3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one is O=C1NCCN(C(=O)CCc2nc3ccccc3[nH]2)[C@H]1CCO.
What is the InChIKey of (3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one?
The InChIKey is BZLAFNIMNUCQOQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O3/c21-10-7-13-16(23)17-8-9-20(13)15(22)6-5-14-18-11-3-1-2-4-12(11)19-14/h1-4,13,21H,5-10H2,(H,17,23)(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one?
(3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one has a molecular weight of 316.36 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one is sourced from PubChem (CID 95194149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).