2-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide

C21H22FN5O2S — CID 76512556

IUPAC2-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C=Cc2c(-c3ccc(F)cc3)nnn2C)sc1C(=O)NC1CCOCC1
InChIInChI=1S/C21H22FN5O2S/c1-13-20(21(28)24-16-9-11-29-12-10-16)30-18(23-13)8-7-17-19(25-26-27(17)2)14-3-5-15(22)6-4-14/h3-8,16H,9-12H2,1-2H3,(H,24,28)
InChIKeyRCKWDBSHJQKLSK-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.47
Rot. Bonds5

About 2-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide

2-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide (PubChem CID 76512556) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide
PubChem CID76512556
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name2-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C=Cc2c(-c3ccc(F)cc3)nnn2C)sc1C(=O)NC1CCOCC1
InChIInChI=1S/C21H22FN5O2S/c1-13-20(21(28)24-16-9-11-29-12-10-16)30-18(23-13)8-7-17-19(25-26-27(17)2)14-3-5-15(22)6-4-14/h3-8,16H,9-12H2,1-2H3,(H,24,28)
InChIKeyRCKWDBSHJQKLSK-UHFFFAOYSA-N
XLogP3.47
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide (CID 76512556) is 2-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide is Cc1nc(C=Cc2c(-c3ccc(F)cc3)nnn2C)sc1C(=O)NC1CCOCC1.
What is the InChIKey of 2-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is RCKWDBSHJQKLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-13-20(21(28)24-16-9-11-29-12-10-16)30-18(23-13)8-7-17-19(25-26-27(17)2)14-3-5-15(22)6-4-14/h3-8,16H,9-12H2,1-2H3,(H,24,28).
What are the key properties of 2-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide?
2-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethenyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 76512556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).