(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide

C23H22N6O2S — CID 162688220

IUPAC(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CC(=O)N[C@@H](C)C3)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C23H22N6O2S/c1-13-7-18(8-14(2)25-13)21-20(17-6-4-5-16(9-17)10-24)27-22(32-21)28-23(31)29-11-15(3)26-19(30)12-29/h4-9,15H,11-12H2,1-3H3,(H,26,30)(H,27,28,31)/t15-/m0/s1
InChIKeyOTHIXJVWRGFKQF-HNNXBMFYSA-N
MW446.54 g/mol
LogP3.71
Rot. Bonds3

About (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide

(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide (PubChem CID 162688220) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide
PubChem CID162688220
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CC(=O)N[C@@H](C)C3)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C23H22N6O2S/c1-13-7-18(8-14(2)25-13)21-20(17-6-4-5-16(9-17)10-24)27-22(32-21)28-23(31)29-11-15(3)26-19(30)12-29/h4-9,15H,11-12H2,1-3H3,(H,26,30)(H,27,28,31)/t15-/m0/s1
InChIKeyOTHIXJVWRGFKQF-HNNXBMFYSA-N
XLogP3.71
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide
CID 162688235
(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide
CID 166959531
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 169060197
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 162688237
(3aS,6aR)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxamide
CID 162688125
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide
CID 162688127
(3R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperazine-1-carboxamide
CID 162688260
(2R,6R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 169002941
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 169060246
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
CID 162688234
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-sulfamoylpiperazine-1-carboxamide
CID 162688189
(8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid
CID 169428836

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide?
The IUPAC name of (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide (CID 162688220) is (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide.
What is the SMILES notation for (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide?
The canonical SMILES for (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide is Cc1cc(-c2sc(NC(=O)N3CC(=O)N[C@@H](C)C3)nc2-c2cccc(C#N)c2)cc(C)n1.
What is the InChIKey of (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide?
The InChIKey is OTHIXJVWRGFKQF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-13-7-18(8-14(2)25-13)21-20(17-6-4-5-16(9-17)10-24)27-22(32-21)28-23(31)29-11-15(3)26-19(30)12-29/h4-9,15H,11-12H2,1-3H3,(H,26,30)(H,27,28,31)/t15-/m0/s1.
What are the key properties of (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide?
(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide is sourced from PubChem (CID 162688220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).