(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide

C21H20N6O2S — CID 177213649

IUPAC(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide
SMILESN#Cc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)n4cccn4)C3)n2)cc1
InChIInChI=1S/C21H20N6O2S/c22-11-15-4-6-16(7-5-15)18-14-30-19(25-18)12-23-20(28)17-3-1-9-26(13-17)21(29)27-10-2-8-24-27/h2,4-8,10,14,17H,1,3,9,12-13H2,(H,23,28)/t17-/m0/s1
InChIKeyOPXJMUKVFNUBPP-KRWDZBQOSA-N
MW420.50 g/mol
LogP2.87
Rot. Bonds4

About (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide

(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide (PubChem CID 177213649) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide
PubChem CID177213649
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide
SMILESN#Cc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)n4cccn4)C3)n2)cc1
InChIInChI=1S/C21H20N6O2S/c22-11-15-4-6-16(7-5-15)18-14-30-19(25-18)12-23-20(28)17-3-1-9-26(13-17)21(29)27-10-2-8-24-27/h2,4-8,10,14,17H,1,3,9,12-13H2,(H,23,28)/t17-/m0/s1
InChIKeyOPXJMUKVFNUBPP-KRWDZBQOSA-N
XLogP2.87
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide
CID 177213723
(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide
CID 177213583
(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide
CID 177213743
1-(2-ethoxyacetyl)-N-[[4-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213554
(3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 177213828
(3S)-1-(2-methoxyacetyl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 177213594
1-[2-(4-fluorophenyl)acetyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 56586095
4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile
CID 177213875
3-hydroxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxamide
CID 110901412
N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide
CID 110393760
2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245327
3-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 24513884

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide (CID 177213649) is (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide is N#Cc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)n4cccn4)C3)n2)cc1.
What is the InChIKey of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide?
The InChIKey is OPXJMUKVFNUBPP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N6O2S/c22-11-15-4-6-16(7-5-15)18-14-30-19(25-18)12-23-20(28)17-3-1-9-26(13-17)21(29)27-10-2-8-24-27/h2,4-8,10,14,17H,1,3,9,12-13H2,(H,23,28)/t17-/m0/s1.
What are the key properties of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide?
(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide has a molecular weight of 420.50 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 177213649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).