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

C21H18FN5OS — CID 53100756

IUPACN-benzyl-2-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2nnn(-c3ccc(F)cc3)c2C)sc1C(=O)NCc1ccccc1
InChIInChI=1S/C21H18FN5OS/c1-13-19(20(28)23-12-15-6-4-3-5-7-15)29-21(24-13)18-14(2)27(26-25-18)17-10-8-16(22)9-11-17/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyCUBWWMVLHCKLCP-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.08
Rot. Bonds5

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

N-benzyl-2-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 53100756) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is N-benzyl-2-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID53100756
Molecular FormulaC21H18FN5OS
Molecular Weight407.47 g/mol
Exact Mass407.12
IUPAC NameN-benzyl-2-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2nnn(-c3ccc(F)cc3)c2C)sc1C(=O)NCc1ccccc1
InChIInChI=1S/C21H18FN5OS/c1-13-19(20(28)23-12-15-6-4-3-5-7-15)29-21(24-13)18-14(2)27(26-25-18)17-10-8-16(22)9-11-17/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyCUBWWMVLHCKLCP-UHFFFAOYSA-N
XLogP4.08
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-2-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 53100756) is N-benzyl-2-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2nnn(-c3ccc(F)cc3)c2C)sc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is CUBWWMVLHCKLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS/c1-13-19(20(28)23-12-15-6-4-3-5-7-15)29-21(24-13)18-14(2)27(26-25-18)17-10-8-16(22)9-11-17/h3-11H,12H2,1-2H3,(H,23,28).
What are the key properties of N-benzyl-2-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-benzyl-2-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 53100756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).