4-methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yltriazol-4-yl)ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide

C20H22N6O2S — CID 57329924

IUPAC4-methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yltriazol-4-yl)ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(/C=C/c2c(-c3ccccn3)nnn2C)sc1C(=O)NC1CCOCC1
InChIInChI=1S/C20H22N6O2S/c1-13-19(20(27)23-14-8-11-28-12-9-14)29-17(22-13)7-6-16-18(24-25-26(16)2)15-5-3-4-10-21-15/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,23,27)/b7-6+
InChIKeyDFGIKMAFZLSMDI-VOTSOKGWSA-N
MW410.50 g/mol
LogP2.72
Rot. Bonds5

About 4-methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yltriazol-4-yl)ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide

4-methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yltriazol-4-yl)ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide (PubChem CID 57329924) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yltriazol-4-yl)ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yltriazol-4-yl)ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide
PubChem CID57329924
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name4-methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yltriazol-4-yl)ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(/C=C/c2c(-c3ccccn3)nnn2C)sc1C(=O)NC1CCOCC1
InChIInChI=1S/C20H22N6O2S/c1-13-19(20(27)23-14-8-11-28-12-9-14)29-17(22-13)7-6-16-18(24-25-26(16)2)15-5-3-4-10-21-15/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,23,27)/b7-6+
InChIKeyDFGIKMAFZLSMDI-VOTSOKGWSA-N
XLogP2.72
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yltriazol-4-yl)ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yltriazol-4-yl)ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide (CID 57329924) is 4-methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yltriazol-4-yl)ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yltriazol-4-yl)ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yltriazol-4-yl)ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide is Cc1nc(/C=C/c2c(-c3ccccn3)nnn2C)sc1C(=O)NC1CCOCC1.
What is the InChIKey of 4-methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yltriazol-4-yl)ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is DFGIKMAFZLSMDI-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-13-19(20(27)23-14-8-11-28-12-9-14)29-17(22-13)7-6-16-18(24-25-26(16)2)15-5-3-4-10-21-15/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,23,27)/b7-6+.
What are the key properties of 4-methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yltriazol-4-yl)ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide?
4-methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yltriazol-4-yl)ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(E)-2-(3-methyl-5-pyridin-2-yltriazol-4-yl)ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 57329924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).