(2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide

C19H24N6O3 — CID 97269808

IUPAC(2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=O)N2CCNC(=O)[C@@H]2Cc2cnc[nH]2)c1
InChIInChI=1S/C19H24N6O3/c1-2-4-17(26)23-13-5-3-6-14(9-13)24-19(28)25-8-7-21-18(27)16(25)10-15-11-20-12-22-15/h3,5-6,9,11-12,16H,2,4,7-8,10H2,1H3,(H,20,22)(H,21,27)(H,23,26)(H,24,28)/t16-/m0/s1
InChIKeyBIWIVVHVEMPRJT-INIZCTEOSA-N
MW384.44 g/mol
LogP1.72
Rot. Bonds6

About (2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide

(2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide (PubChem CID 97269808) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is (2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide
PubChem CID97269808
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name(2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=O)N2CCNC(=O)[C@@H]2Cc2cnc[nH]2)c1
InChIInChI=1S/C19H24N6O3/c1-2-4-17(26)23-13-5-3-6-14(9-13)24-19(28)25-8-7-21-18(27)16(25)10-15-11-20-12-22-15/h3,5-6,9,11-12,16H,2,4,7-8,10H2,1H3,(H,20,22)(H,21,27)(H,23,26)(H,24,28)/t16-/m0/s1
InChIKeyBIWIVVHVEMPRJT-INIZCTEOSA-N
XLogP1.72
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide with MolForge

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Related Compounds

(2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide
CID 97285904
(2S)-N-[3-(dimethylcarbamoyl)phenyl]-2-ethyl-3-oxopiperazine-1-carboxamide
CID 95979462
(2R)-N-(3-chlorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 40769227
methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
CID 656047
butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54840999
N-(3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxamide
CID 141012271
2-[1-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-3-oxopiperazin-2-yl]acetic acid
CID 65231671
2-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide
CID 2981650
3-(1H-imidazol-5-ylmethyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-2-one
CID 74236705
N-[4-(aminomethyl)phenyl]-2-ethyl-3-oxopiperazine-1-carboxamide
CID 63604915
(2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide
CID 125164189
N-[3-(butanoylamino)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 156609246

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide (CID 97269808) is (2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide is CCCC(=O)Nc1cccc(NC(=O)N2CCNC(=O)[C@@H]2Cc2cnc[nH]2)c1.
What is the InChIKey of (2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide?
The InChIKey is BIWIVVHVEMPRJT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-2-4-17(26)23-13-5-3-6-14(9-13)24-19(28)25-8-7-21-18(27)16(25)10-15-11-20-12-22-15/h3,5-6,9,11-12,16H,2,4,7-8,10H2,1H3,(H,20,22)(H,21,27)(H,23,26)(H,24,28)/t16-/m0/s1.
What are the key properties of (2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide?
(2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 97269808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).