N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2H-benzotriazole-5-carboxamide

C18H14FN5OS — CID 71795539

IUPACN-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2H-benzotriazole-5-carboxamide
SMILESCc1nc(-c2ccccc2F)sc1CNC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C18H14FN5OS/c1-10-16(26-18(21-10)12-4-2-3-5-13(12)19)9-20-17(25)11-6-7-14-15(8-11)23-24-22-14/h2-8H,9H2,1H3,(H,20,25)(H,22,23,24)
InChIKeyKCQNQWSMELJQSV-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.46
Rot. Bonds4

About N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2H-benzotriazole-5-carboxamide

N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2H-benzotriazole-5-carboxamide (PubChem CID 71795539) has the molecular formula C18H14FN5OS and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2H-benzotriazole-5-carboxamide
PubChem CID71795539
Molecular FormulaC18H14FN5OS
Molecular Weight367.41 g/mol
Exact Mass367.09
IUPAC NameN-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2H-benzotriazole-5-carboxamide
SMILESCc1nc(-c2ccccc2F)sc1CNC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C18H14FN5OS/c1-10-16(26-18(21-10)12-4-2-3-5-13(12)19)9-20-17(25)11-6-7-14-15(8-11)23-24-22-14/h2-8H,9H2,1H3,(H,20,25)(H,22,23,24)
InChIKeyKCQNQWSMELJQSV-UHFFFAOYSA-N
XLogP3.46
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide
CID 166194965
1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide
CID 4824050
Benzo[c][1,2,5]thiadiazol-5-yl(4-((4-(4-fluorophenyl)thiazol-2-yl)methyl)piperazin-1-yl)methanone
CID 45502206
N-(2-(2-(4-fluorophenyl)thiazol-4-yl)ethyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 45568619
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-((2-(2-fluorophenyl)-4-methylthiazol-5-yl)methyl)acetamide
CID 71795543
2H-benzotriazol-5-yl-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 72135926
N-((4-methyl-2-(o-tolyl)thiazol-5-yl)methyl)-1H-benzo[d][1,2,3]triazole-5-carboxamide
CID 71795491
N-((2-(2-chlorophenyl)-4-methylthiazol-5-yl)methyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 71795612
N-(2-(2-methylthiazol-4-yl)phenyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 73168660
N-(2-(2-methylthiazol-4-yl)phenyl)-1H-benzo[d][1,2,3]triazole-5-carboxamide
CID 73168680
N-((5-(thiophen-3-yl)pyridin-3-yl)methyl)-1H-benzo[d][1,2,3]triazole-5-carboxamide
CID 76151106
N-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide
CID 53009953

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2H-benzotriazole-5-carboxamide (CID 71795539) is N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2H-benzotriazole-5-carboxamide is Cc1nc(-c2ccccc2F)sc1CNC(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is KCQNQWSMELJQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5OS/c1-10-16(26-18(21-10)12-4-2-3-5-13(12)19)9-20-17(25)11-6-7-14-15(8-11)23-24-22-14/h2-8H,9H2,1H3,(H,20,25)(H,22,23,24).
What are the key properties of N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2H-benzotriazole-5-carboxamide?
N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 71795539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).