(2S)-2-(2-hydroxyethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxopiperazine-1-carboxamide

C17H23N5O3 — CID 126439930

IUPAC(2S)-2-(2-hydroxyethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxopiperazine-1-carboxamide
SMILESCc1cccc2[nH]c(CCNC(=O)N3CCNC(=O)[C@@H]3CCO)nc12
InChIInChI=1S/C17H23N5O3/c1-11-3-2-4-12-15(11)21-14(20-12)5-7-19-17(25)22-9-8-18-16(24)13(22)6-10-23/h2-4,13,23H,5-10H2,1H3,(H,18,24)(H,19,25)(H,20,21)/t13-/m0/s1
InChIKeyNMFLKNWQYKJJPV-ZDUSSCGKSA-N
MW345.40 g/mol
LogP0.31
Rot. Bonds5

About (2S)-2-(2-hydroxyethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxopiperazine-1-carboxamide

(2S)-2-(2-hydroxyethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxopiperazine-1-carboxamide (PubChem CID 126439930) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-(2-hydroxyethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(2-hydroxyethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxopiperazine-1-carboxamide
PubChem CID126439930
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name(2S)-2-(2-hydroxyethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxopiperazine-1-carboxamide
SMILESCc1cccc2[nH]c(CCNC(=O)N3CCNC(=O)[C@@H]3CCO)nc12
InChIInChI=1S/C17H23N5O3/c1-11-3-2-4-12-15(11)21-14(20-12)5-7-19-17(25)22-9-8-18-16(24)13(22)6-10-23/h2-4,13,23H,5-10H2,1H3,(H,18,24)(H,19,25)(H,20,21)/t13-/m0/s1
InChIKeyNMFLKNWQYKJJPV-ZDUSSCGKSA-N
XLogP0.31
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]acetamide
CID 26402073
(3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one
CID 95194149
2-(4-hydroxypiperidin-1-yl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]acetamide
CID 118796145
(3R)-4-(2-chloro-3-methylbenzoyl)-3-(2-hydroxyethyl)piperazin-2-one
CID 29256098
(2R)-N-(3-chloro-2,6-dimethylphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
CID 97437593
2-cyclopentyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2-phenylacetamide
CID 77086079
N-methyl-2-(4-methyl-1H-benzimidazol-2-yl)ethanamine
CID 26722492
(1S,5R)-3-cyclopentyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 56912067
(4S)-4-(furan-3-yl)-6-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 95205110
(3R)-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-methylpiperazine-1-carboxamide
CID 122571426
3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one
CID 166227033
1-[3-(4-methyl-1H-benzimidazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356105

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-hydroxyethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2S)-2-(2-hydroxyethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxopiperazine-1-carboxamide (CID 126439930) is (2S)-2-(2-hydroxyethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2S)-2-(2-hydroxyethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2S)-2-(2-hydroxyethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxopiperazine-1-carboxamide is Cc1cccc2[nH]c(CCNC(=O)N3CCNC(=O)[C@@H]3CCO)nc12.
What is the InChIKey of (2S)-2-(2-hydroxyethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is NMFLKNWQYKJJPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-11-3-2-4-12-15(11)21-14(20-12)5-7-19-17(25)22-9-8-18-16(24)13(22)6-10-23/h2-4,13,23H,5-10H2,1H3,(H,18,24)(H,19,25)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-(2-hydroxyethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxopiperazine-1-carboxamide?
(2S)-2-(2-hydroxyethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 0.31, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-hydroxyethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 126439930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).