N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

C22H22N8OS — CID 72719820

IUPACN-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESO=C(NCc1csc(-c2ccccc2)n1)C1CCCN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C22H22N8OS/c31-21(24-10-18-12-32-22(28-18)16-5-2-1-3-6-16)17-7-4-8-29(11-17)19-9-20(26-14-25-19)30-15-23-13-27-30/h1-3,5-6,9,12-15,17H,4,7-8,10-11H2,(H,24,31)
InChIKeyKEOQVTHHXXFBLV-UHFFFAOYSA-N
MW446.54 g/mol
LogP2.71
Rot. Bonds6

About N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 72719820) has the molecular formula C22H22N8OS and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID72719820
Molecular FormulaC22H22N8OS
Molecular Weight446.54 g/mol
Exact Mass446.16
IUPAC NameN-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESO=C(NCc1csc(-c2ccccc2)n1)C1CCCN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C22H22N8OS/c31-21(24-10-18-12-32-22(28-18)16-5-2-1-3-6-16)17-7-4-8-29(11-17)19-9-20(26-14-25-19)30-15-23-13-27-30/h1-3,5-6,9,12-15,17H,4,7-8,10-11H2,(H,24,31)
InChIKeyKEOQVTHHXXFBLV-UHFFFAOYSA-N
XLogP2.71
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(4-iodophenyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600709
N-[(2,6-difluorophenyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600867
N-(2-phenoxyethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 71810880
N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600910
(3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 97428751
(3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 97428720
N-cyclopentyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600584
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 90600677
N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600776
1-(6-pyrazol-1-ylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 90520568
N-(2,6-dimethylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600664
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 90601532

Frequently Asked Questions

What is the IUPAC name of N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 72719820) is N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is O=C(NCc1csc(-c2ccccc2)n1)C1CCCN(c2cc(-n3cncn3)ncn2)C1.
What is the InChIKey of N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is KEOQVTHHXXFBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8OS/c31-21(24-10-18-12-32-22(28-18)16-5-2-1-3-6-16)17-7-4-8-29(11-17)19-9-20(26-14-25-19)30-15-23-13-27-30/h1-3,5-6,9,12-15,17H,4,7-8,10-11H2,(H,24,31).
What are the key properties of N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 72719820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).