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

C22H21N5OS — CID 162688237

IUPACN-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCCC3)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C22H21N5OS/c1-14-10-18(11-15(2)24-14)20-19(17-7-5-6-16(12-17)13-23)25-21(29-20)26-22(28)27-8-3-4-9-27/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,25,26,28)
InChIKeyNQNBLZQFHSNUTP-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.99
Rot. Bonds3

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

N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 162688237) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
PubChem CID162688237
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC NameN-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCCC3)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C22H21N5OS/c1-14-10-18(11-15(2)24-14)20-19(17-7-5-6-16(12-17)13-23)25-21(29-20)26-22(28)27-8-3-4-9-27/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,25,26,28)
InChIKeyNQNBLZQFHSNUTP-UHFFFAOYSA-N
XLogP4.99
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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]-3-hydroxypyrrolidine-1-carboxamide
CID 169060197
(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
(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide
CID 166959531
4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide
CID 162688386
1-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-N-(2-hydroxyethyl)piperidine-1,4-dicarboxamide
CID 162688224
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
N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide
CID 166959522
(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
(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-methyl-5-oxopiperazine-1-carboxamide
CID 162688220

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide (CID 162688237) is N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide is Cc1cc(-c2sc(NC(=O)N3CCCC3)nc2-c2cccc(C#N)c2)cc(C)n1.
What is the InChIKey of N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is NQNBLZQFHSNUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-14-10-18(11-15(2)24-14)20-19(17-7-5-6-16(12-17)13-23)25-21(29-20)26-22(28)27-8-3-4-9-27/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,25,26,28).
What are the key properties of N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 162688237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).