2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide

C22H22N4O2S — CID 71806956

IUPAC2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1CCN(C(=O)c2cccnc2)CC1)c1csc(-c2ccccc2)n1
InChIInChI=1S/C22H22N4O2S/c27-20(19-15-29-21(25-19)17-5-2-1-3-6-17)24-13-16-8-11-26(12-9-16)22(28)18-7-4-10-23-14-18/h1-7,10,14-16H,8-9,11-13H2,(H,24,27)
InChIKeyDNIAETLZJJHZMG-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.49
Rot. Bonds5

About 2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide

2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 71806956) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID71806956
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1CCN(C(=O)c2cccnc2)CC1)c1csc(-c2ccccc2)n1
InChIInChI=1S/C22H22N4O2S/c27-20(19-15-29-21(25-19)17-5-2-1-3-6-17)24-13-16-8-11-26(12-9-16)22(28)18-7-4-10-23-14-18/h1-7,10,14-16H,8-9,11-13H2,(H,24,27)
InChIKeyDNIAETLZJJHZMG-UHFFFAOYSA-N
XLogP3.49
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide (CID 71806956) is 2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide is O=C(NCC1CCN(C(=O)c2cccnc2)CC1)c1csc(-c2ccccc2)n1.
What is the InChIKey of 2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DNIAETLZJJHZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c27-20(19-15-29-21(25-19)17-5-2-1-3-6-17)24-13-16-8-11-26(12-9-16)22(28)18-7-4-10-23-14-18/h1-7,10,14-16H,8-9,11-13H2,(H,24,27).
What are the key properties of 2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide?
2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71806956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).