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

C24H26N6OS — CID 166959531

IUPAC(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CC(C)N[C@@H](C)C3)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C24H26N6OS/c1-14-8-20(9-15(2)26-14)22-21(19-7-5-6-18(10-19)11-25)28-23(32-22)29-24(31)30-12-16(3)27-17(4)13-30/h5-10,16-17,27H,12-13H2,1-4H3,(H,28,29,31)/t16-,17?/m0/s1
InChIKeyVXNUSMNPNQVRQM-BHWOMJMDSA-N
MW446.58 g/mol
LogP4.57
Rot. Bonds3

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

(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide (PubChem CID 166959531) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide
PubChem CID166959531
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CC(C)N[C@@H](C)C3)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C24H26N6OS/c1-14-8-20(9-15(2)26-14)22-21(19-7-5-6-18(10-19)11-25)28-23(32-22)29-24(31)30-12-16(3)27-17(4)13-30/h5-10,16-17,27H,12-13H2,1-4H3,(H,28,29,31)/t16-,17?/m0/s1
InChIKeyVXNUSMNPNQVRQM-BHWOMJMDSA-N
XLogP4.57
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide with MolForge

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Related Compounds

(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide
CID 162688220
(3R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide
CID 162688235
(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]pyrrolidine-1-carboxamide
CID 162688237
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 169060197
(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
(3R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperazine-1-carboxamide
CID 162688260
(1S,4S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 162688343
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
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-sulfamoylpiperazine-1-carboxamide
CID 162688189
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

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]-3,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide (CID 166959531) is (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide is Cc1cc(-c2sc(NC(=O)N3CC(C)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]-3,5-dimethylpiperazine-1-carboxamide?
The InChIKey is VXNUSMNPNQVRQM-BHWOMJMDSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-14-8-20(9-15(2)26-14)22-21(19-7-5-6-18(10-19)11-25)28-23(32-22)29-24(31)30-12-16(3)27-17(4)13-30/h5-10,16-17,27H,12-13H2,1-4H3,(H,28,29,31)/t16-,17?/m0/s1.
What are the key properties of (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide?
(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 4.57, 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]-3,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 166959531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).