2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide

C20H24N4O3S — CID 70782632

IUPAC2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide
SMILESCCCCN1CCN(C(C(=O)NCc2nccs2)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C20H24N4O3S/c1-2-3-10-23-11-12-24(20(27)19(23)26)17(15-7-5-4-6-8-15)18(25)22-14-16-21-9-13-28-16/h4-9,13,17H,2-3,10-12,14H2,1H3,(H,22,25)
InChIKeyNDLIFAHDOHOSEJ-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.97
Rot. Bonds8

About 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide

2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide (PubChem CID 70782632) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide
PubChem CID70782632
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide
SMILESCCCCN1CCN(C(C(=O)NCc2nccs2)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C20H24N4O3S/c1-2-3-10-23-11-12-24(20(27)19(23)26)17(15-7-5-4-6-8-15)18(25)22-14-16-21-9-13-28-16/h4-9,13,17H,2-3,10-12,14H2,1H3,(H,22,25)
InChIKeyNDLIFAHDOHOSEJ-UHFFFAOYSA-N
XLogP1.97
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino}pentanamide
CID 10194447
Micromide
CID 21602045
2-(4-thiazol-2-ylpiperidin-1-yl)-N-(m-tolyl)acetamide
CID 16094675
Ac-Lys-Gln-Phe-Arg-thiazol-2-yl
CID 118721645
Biseokeaniamide A
CID 137628581
(2S)-N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(2S)-2-({[(4-fluorophenyl)methyl]carbamoyl}amino)-3-phenylpropanamido]-3-methylbutanamide
CID 16098888
(2S)-2-[(benzylcarbamoyl)amino]-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-4-methylpentanamide
CID 16098903
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895812
(2S)-N-[5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646603
H-Phe-Pro-Arg-thiazol-2-yl
CID 73351606
3-(dimethylamino)-5-ethyl-6-methyl-4-(3-thiazol-2-ylbenzoyl)-1H-pyridin-2-one
CID 3012801
N,beta,beta-trimethyl-L-phenylalanyl-N1-[(1S,2E)-1-isopropyl-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)but-2-enyl]-N1,3-dimethyl-L-valinamide
CID 11613574

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide (CID 70782632) is 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide is CCCCN1CCN(C(C(=O)NCc2nccs2)c2ccccc2)C(=O)C1=O.
What is the InChIKey of 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide?
The InChIKey is NDLIFAHDOHOSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-2-3-10-23-11-12-24(20(27)19(23)26)17(15-7-5-4-6-8-15)18(25)22-14-16-21-9-13-28-16/h4-9,13,17H,2-3,10-12,14H2,1H3,(H,22,25).
What are the key properties of 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide?
2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide has a molecular weight of 400.50 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide is sourced from PubChem (CID 70782632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).