(3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one

C21H22N4O3 — CID 125437778

IUPAC(3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one
SMILESCC[C@H]1C(=O)NCCN1C(=O)c1ccc(-c2ccc3nc(CO)[nH]c3c2)cc1
InChIInChI=1S/C21H22N4O3/c1-2-18-20(27)22-9-10-25(18)21(28)14-5-3-13(4-6-14)15-7-8-16-17(11-15)24-19(12-26)23-16/h3-8,11,18,26H,2,9-10,12H2,1H3,(H,22,27)(H,23,24)/t18-/m0/s1
InChIKeyUECHLZNYDPYRBD-SFHVURJKSA-N
MW378.43 g/mol
LogP2.07
Rot. Bonds4

About (3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one

(3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one (PubChem CID 125437778) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one
PubChem CID125437778
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one
SMILESCC[C@H]1C(=O)NCCN1C(=O)c1ccc(-c2ccc3nc(CO)[nH]c3c2)cc1
InChIInChI=1S/C21H22N4O3/c1-2-18-20(27)22-9-10-25(18)21(28)14-5-3-13(4-6-14)15-7-8-16-17(11-15)24-19(12-26)23-16/h3-8,11,18,26H,2,9-10,12H2,1H3,(H,22,27)(H,23,24)/t18-/m0/s1
InChIKeyUECHLZNYDPYRBD-SFHVURJKSA-N
XLogP2.07
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one with MolForge

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Related Compounds

3-ethyl-4-(quinoxaline-6-carbonyl)piperazin-2-one
CID 63602080
4-(3H-benzimidazole-5-carbonyl)-3-ethylpiperazin-2-one
CID 63602039
6-[(2R)-2-ethyl-3-oxopiperazine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one
CID 97096717
(3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one
CID 125446478
(3S)-4-[5-[4-(dimethylamino)phenyl]pyridine-3-carbonyl]-3-ethylpiperazin-2-one
CID 97026041
(3R)-3-ethyl-4-(3-iodo-4-methylbenzoyl)piperazin-2-one
CID 1382904
3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 63600980
[6-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]methanol
CID 816966
4-(2-chloro-6-methylpyridine-4-carbonyl)-3-ethylpiperazin-2-one
CID 113378431
2-[4-(2-ethyl-3-oxopiperazine-1-carbonyl)phenoxy]acetic acid
CID 136552744
3-ethyl-4-(1-methyl-2-oxopyridine-4-carbonyl)piperazin-2-one
CID 55217695
(3S)-3-ethyl-4-[5-methoxy-2-(4-methoxyphenyl)benzoyl]piperazin-2-one
CID 92613425

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one?
The IUPAC name of (3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one (CID 125437778) is (3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one?
The canonical SMILES for (3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one is CC[C@H]1C(=O)NCCN1C(=O)c1ccc(-c2ccc3nc(CO)[nH]c3c2)cc1.
What is the InChIKey of (3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one?
The InChIKey is UECHLZNYDPYRBD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-18-20(27)22-9-10-25(18)21(28)14-5-3-13(4-6-14)15-7-8-16-17(11-15)24-19(12-26)23-16/h3-8,11,18,26H,2,9-10,12H2,1H3,(H,22,27)(H,23,24)/t18-/m0/s1.
What are the key properties of (3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one?
(3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one has a molecular weight of 378.43 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one is sourced from PubChem (CID 125437778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).