N-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide

C28H28N8S — CID 56661886

IUPACN-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
SMILESCc1cccc(-c2nn(C(=S)NC3CCN(Cc4ccccc4)CC3)cc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C28H28N8S/c1-20-6-5-9-25(31-20)27-24(22-10-11-26-29-19-30-35(26)17-22)18-36(33-27)28(37)32-23-12-14-34(15-13-23)16-21-7-3-2-4-8-21/h2-11,17-19,23H,12-16H2,1H3,(H,32,37)
InChIKeyBNMHNCULQLQPPL-UHFFFAOYSA-N
MW508.66 g/mol
LogP4.35
Rot. Bonds5

About N-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide

N-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide (PubChem CID 56661886) has the molecular formula C28H28N8S and a molecular weight of 508.66 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
PubChem CID56661886
Molecular FormulaC28H28N8S
Molecular Weight508.66 g/mol
Exact Mass508.22
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
SMILESCc1cccc(-c2nn(C(=S)NC3CCN(Cc4ccccc4)CC3)cc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C28H28N8S/c1-20-6-5-9-25(31-20)27-24(22-10-11-26-29-19-30-35(26)17-22)18-36(33-27)28(37)32-23-12-14-34(15-13-23)16-21-7-3-2-4-8-21/h2-11,17-19,23H,12-16H2,1H3,(H,32,37)
InChIKeyBNMHNCULQLQPPL-UHFFFAOYSA-N
XLogP4.35
TPSA76.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide (CID 56661886) is N-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide is Cc1cccc(-c2nn(C(=S)NC3CCN(Cc4ccccc4)CC3)cc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
The InChIKey is BNMHNCULQLQPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8S/c1-20-6-5-9-25(31-20)27-24(22-10-11-26-29-19-30-35(26)17-22)18-36(33-27)28(37)32-23-12-14-34(15-13-23)16-21-7-3-2-4-8-21/h2-11,17-19,23H,12-16H2,1H3,(H,32,37).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
N-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide has a molecular weight of 508.66 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide is sourced from PubChem (CID 56661886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).