(2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide

C18H20N6O2 — CID 97285904

IUPAC(2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide
SMILESCCc1cc(C#N)ccc1NC(=O)N1CCNC(=O)[C@H]1Cc1cnc[nH]1
InChIInChI=1S/C18H20N6O2/c1-2-13-7-12(9-19)3-4-15(13)23-18(26)24-6-5-21-17(25)16(24)8-14-10-20-11-22-14/h3-4,7,10-11,16H,2,5-6,8H2,1H3,(H,20,22)(H,21,25)(H,23,26)/t16-/m1/s1
InChIKeyPTBDLBBAVVZNMS-MRXNPFEDSA-N
MW352.40 g/mol
LogP1.42
Rot. Bonds4

About (2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide

(2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide (PubChem CID 97285904) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is (2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide
PubChem CID97285904
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name(2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide
SMILESCCc1cc(C#N)ccc1NC(=O)N1CCNC(=O)[C@H]1Cc1cnc[nH]1
InChIInChI=1S/C18H20N6O2/c1-2-13-7-12(9-19)3-4-15(13)23-18(26)24-6-5-21-17(25)16(24)8-14-10-20-11-22-14/h3-4,7,10-11,16H,2,5-6,8H2,1H3,(H,20,22)(H,21,25)(H,23,26)/t16-/m1/s1
InChIKeyPTBDLBBAVVZNMS-MRXNPFEDSA-N
XLogP1.42
TPSA113.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide with MolForge

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Related Compounds

(2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide
CID 97269808
2-[1-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-3-oxopiperazin-2-yl]acetic acid
CID 65231671
3-(1H-imidazol-5-ylmethyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-2-one
CID 74236705
3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 63600980
(3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide
CID 97286423
1-(4-cyano-2-ethylphenyl)-3-(1-pyrazin-2-ylpiperidin-3-yl)urea
CID 72866611
4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile
CID 118770180
2-[(2R)-1-(3-cyanobenzoyl)-3-oxopiperazin-2-yl]-N-methylacetamide
CID 95394317
(2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 99826136
1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride
CID 154900996
(2S)-N-(3-cyanophenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxamide
CID 95330957
2-ethyl-N-(6-methyl-2-pyridinyl)-3-oxopiperazine-1-carboxamide
CID 75484734

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide (CID 97285904) is (2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide is CCc1cc(C#N)ccc1NC(=O)N1CCNC(=O)[C@H]1Cc1cnc[nH]1.
What is the InChIKey of (2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide?
The InChIKey is PTBDLBBAVVZNMS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-2-13-7-12(9-19)3-4-15(13)23-18(26)24-6-5-21-17(25)16(24)8-14-10-20-11-22-14/h3-4,7,10-11,16H,2,5-6,8H2,1H3,(H,20,22)(H,21,25)(H,23,26)/t16-/m1/s1.
What are the key properties of (2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide?
(2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide has a molecular weight of 352.40 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 97285904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).