N-[1-(4-cyanophenyl)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

C25H26N4O2S — CID 86868712

IUPACN-[1-(4-cyanophenyl)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-c2nc(C)c(C(=O)NC3CCN(c4ccc(C#N)cc4)CC3)s2)cc1
InChIInChI=1S/C25H26N4O2S/c1-3-31-22-10-6-19(7-11-22)25-27-17(2)23(32-25)24(30)28-20-12-14-29(15-13-20)21-8-4-18(16-26)5-9-21/h4-11,20H,3,12-15H2,1-2H3,(H,28,30)
InChIKeyQRKKAAIRPYKVRS-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.79
Rot. Bonds6

About N-[1-(4-cyanophenyl)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[1-(4-cyanophenyl)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 86868712) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID86868712
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-[1-(4-cyanophenyl)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-c2nc(C)c(C(=O)NC3CCN(c4ccc(C#N)cc4)CC3)s2)cc1
InChIInChI=1S/C25H26N4O2S/c1-3-31-22-10-6-19(7-11-22)25-27-17(2)23(32-25)24(30)28-20-12-14-29(15-13-20)21-8-4-18(16-26)5-9-21/h4-11,20H,3,12-15H2,1-2H3,(H,28,30)
InChIKeyQRKKAAIRPYKVRS-UHFFFAOYSA-N
XLogP4.79
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.79
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)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(4-cyanophenyl)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 86868712) is N-[1-(4-cyanophenyl)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(4-cyanophenyl)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is CCOc1ccc(-c2nc(C)c(C(=O)NC3CCN(c4ccc(C#N)cc4)CC3)s2)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is QRKKAAIRPYKVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-3-31-22-10-6-19(7-11-22)25-27-17(2)23(32-25)24(30)28-20-12-14-29(15-13-20)21-8-4-18(16-26)5-9-21/h4-11,20H,3,12-15H2,1-2H3,(H,28,30).
What are the key properties of N-[1-(4-cyanophenyl)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[1-(4-cyanophenyl)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)piperidin-4-yl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86868712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).