N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide

C25H28N4O2S — CID 24790129

IUPACN-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide
SMILESCc1nc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)cs1
InChIInChI=1S/C25H28N4O2S/c1-18-27-22(17-32-18)16-28(2)24(30)14-23-25(31)26-12-13-29(23)15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17,23H,12-16H2,1-2H3,(H,26,31)
InChIKeyHZPGNZICCMYREP-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.47
Rot. Bonds7

About N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide

N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide (PubChem CID 24790129) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide
PubChem CID24790129
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide
SMILESCc1nc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)cs1
InChIInChI=1S/C25H28N4O2S/c1-18-27-22(17-32-18)16-28(2)24(30)14-23-25(31)26-12-13-29(23)15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17,23H,12-16H2,1-2H3,(H,26,31)
InChIKeyHZPGNZICCMYREP-UHFFFAOYSA-N
XLogP3.47
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 44456352
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide
CID 11641509
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]benzamide
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1-Butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 21926665
Cobicistat metabolite M2
CID 68042342
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide
CID 11655672
N-{[1-(1,3-thiazol-4-ylcarbonyl)piperidin-3-yl]methyl}biphenyl-4-carboxamide
CID 16192281
2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 24793954
N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide
CID 24817616
2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 24819282
(R)-4-methyl-2-[3''-(2-piperazin-1-ylmethyl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide
CID 44414992
(2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide
CID 129071862

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide?
The IUPAC name of N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide (CID 24790129) is N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide.
What is the SMILES notation for N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide?
The canonical SMILES for N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide is Cc1nc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)cs1.
What is the InChIKey of N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide?
The InChIKey is HZPGNZICCMYREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-18-27-22(17-32-18)16-28(2)24(30)14-23-25(31)26-12-13-29(23)15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17,23H,12-16H2,1-2H3,(H,26,31).
What are the key properties of N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide?
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide has a molecular weight of 448.59 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 24790129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).