N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide

C22H21N5OS — CID 56682771

IUPACN-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide
SMILESN#Cc1ccc(C(c2cccnc2)N2CCC(NC(=O)c3nccs3)CC2)cc1
InChIInChI=1S/C22H21N5OS/c23-14-16-3-5-17(6-4-16)20(18-2-1-9-24-15-18)27-11-7-19(8-12-27)26-21(28)22-25-10-13-29-22/h1-6,9-10,13,15,19-20H,7-8,11-12H2,(H,26,28)
InChIKeyYHQOHGDDOIAZPT-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.39
Rot. Bonds5

About N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide

N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide (PubChem CID 56682771) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide
PubChem CID56682771
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC NameN-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide
SMILESN#Cc1ccc(C(c2cccnc2)N2CCC(NC(=O)c3nccs3)CC2)cc1
InChIInChI=1S/C22H21N5OS/c23-14-16-3-5-17(6-4-16)20(18-2-1-9-24-15-18)27-11-7-19(8-12-27)26-21(28)22-25-10-13-29-22/h1-6,9-10,13,15,19-20H,7-8,11-12H2,(H,26,28)
InChIKeyYHQOHGDDOIAZPT-UHFFFAOYSA-N
XLogP3.39
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide (CID 56682771) is N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide is N#Cc1ccc(C(c2cccnc2)N2CCC(NC(=O)c3nccs3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is YHQOHGDDOIAZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c23-14-16-3-5-17(6-4-16)20(18-2-1-9-24-15-18)27-11-7-19(8-12-27)26-21(28)22-25-10-13-29-22/h1-6,9-10,13,15,19-20H,7-8,11-12H2,(H,26,28).
What are the key properties of N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide?
N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 56682771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).