N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H15FN6OS2 — CID 1150204

IUPACN-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1ccc(F)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C22H15FN6OS2/c23-15-7-9-16(10-8-15)29-20(14-4-3-11-24-12-14)27-28-22(29)31-13-19(30)26-21-25-17-5-1-2-6-18(17)32-21/h1-12H,13H2,(H,25,26,30)
InChIKeyAVWLIUBVPUXWKX-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.81
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1150204) has the molecular formula C22H15FN6OS2 and a molecular weight of 462.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1150204
Molecular FormulaC22H15FN6OS2
Molecular Weight462.54 g/mol
Exact Mass462.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1ccc(F)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C22H15FN6OS2/c23-15-7-9-16(10-8-15)29-20(14-4-3-11-24-12-14)27-28-22(29)31-13-19(30)26-21-25-17-5-1-2-6-18(17)32-21/h1-12H,13H2,(H,25,26,30)
InChIKeyAVWLIUBVPUXWKX-UHFFFAOYSA-N
XLogP4.81
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1398633
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 2378537
N-(1,3-benzothiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 45007406
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 29154660
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 66522050
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4173166
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856798
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2197373
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 23931404
N-(2,6-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16532097
2-[[4-(3,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1455990
N-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34464196

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1150204) is N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(F)cc1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AVWLIUBVPUXWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6OS2/c23-15-7-9-16(10-8-15)29-20(14-4-3-11-24-12-14)27-28-22(29)31-13-19(30)26-21-25-17-5-1-2-6-18(17)32-21/h1-12H,13H2,(H,25,26,30).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 462.54 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1150204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).