2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide

C19H22N6O2S — CID 120642480

IUPAC2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2ncc(C(=O)Nc3nc(C4CCNCC4)nn3C)s2)cc1
InChIInChI=1S/C19H22N6O2S/c1-25-19(22-16(24-25)12-7-9-20-10-8-12)23-17(26)15-11-21-18(28-15)13-3-5-14(27-2)6-4-13/h3-6,11-12,20H,7-10H2,1-2H3,(H,22,23,24,26)
InChIKeyVGNWGHSWNXGSEE-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.67
Rot. Bonds5

About 2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide

2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide (PubChem CID 120642480) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide
PubChem CID120642480
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2ncc(C(=O)Nc3nc(C4CCNCC4)nn3C)s2)cc1
InChIInChI=1S/C19H22N6O2S/c1-25-19(22-16(24-25)12-7-9-20-10-8-12)23-17(26)15-11-21-18(28-15)13-3-5-14(27-2)6-4-13/h3-6,11-12,20H,7-10H2,1-2H3,(H,22,23,24,26)
InChIKeyVGNWGHSWNXGSEE-UHFFFAOYSA-N
XLogP2.67
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide (CID 120642480) is 2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide is COc1ccc(-c2ncc(C(=O)Nc3nc(C4CCNCC4)nn3C)s2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is VGNWGHSWNXGSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-25-19(22-16(24-25)12-7-9-20-10-8-12)23-17(26)15-11-21-18(28-15)13-3-5-14(27-2)6-4-13/h3-6,11-12,20H,7-10H2,1-2H3,(H,22,23,24,26).
What are the key properties of 2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide?
2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 120642480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).