1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one

C22H22N6OS2 — CID 2997774

IUPAC1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1nnc(SCc2nc3ccccc3s2)n1-c1ccccn1
InChIInChI=1S/C22H22N6OS2/c29-21-11-2-1-7-13-27(21)14-19-25-26-22(28(19)18-10-5-6-12-23-18)30-15-20-24-16-8-3-4-9-17(16)31-20/h3-6,8-10,12H,1-2,7,11,13-15H2
InChIKeyZLBJEFRBAFMUAS-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.47
Rot. Bonds6

About 1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one

1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one (PubChem CID 2997774) has the molecular formula C22H22N6OS2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
PubChem CID2997774
Molecular FormulaC22H22N6OS2
Molecular Weight450.59 g/mol
Exact Mass450.13
IUPAC Name1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1nnc(SCc2nc3ccccc3s2)n1-c1ccccn1
InChIInChI=1S/C22H22N6OS2/c29-21-11-2-1-7-13-27(21)14-19-25-26-22(28(19)18-10-5-6-12-23-18)30-15-20-24-16-8-3-4-9-17(16)31-20/h3-6,8-10,12H,1-2,7,11,13-15H2
InChIKeyZLBJEFRBAFMUAS-UHFFFAOYSA-N
XLogP4.47
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
CID 31650066
1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
CID 24667677
2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136754972
[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 104631183
N-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16567243
2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 27737642
1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
CID 17480909
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78868570
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 40567723
1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
CID 24580362
N,N-dimethyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 24580341
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 47015050

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The IUPAC name of 1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one (CID 2997774) is 1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one is O=C1CCCCCN1Cc1nnc(SCc2nc3ccccc3s2)n1-c1ccccn1.
What is the InChIKey of 1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The InChIKey is ZLBJEFRBAFMUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS2/c29-21-11-2-1-7-13-27(21)14-19-25-26-22(28(19)18-10-5-6-12-23-18)30-15-20-24-16-8-3-4-9-17(16)31-20/h3-6,8-10,12H,1-2,7,11,13-15H2.
What are the key properties of 1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one has a molecular weight of 450.59 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one is sourced from PubChem (CID 2997774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).