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

C19H23N5O2S2 — CID 5308745

IUPAC3-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCCCCC1
InChIInChI=1S/C19H23N5O2S2/c1-22-16(12-24-14-8-4-5-9-15(14)28-19(24)26)20-21-18(22)27-13-17(25)23-10-6-2-3-7-11-23/h4-5,8-9H,2-3,6-7,10-13H2,1H3
InChIKeyLBVSILFRLOEIGF-UHFFFAOYSA-N
MW417.56 g/mol
LogP2.73
Rot. Bonds5

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

3-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 5308745) has the molecular formula C19H23N5O2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
PubChem CID5308745
Molecular FormulaC19H23N5O2S2
Molecular Weight417.56 g/mol
Exact Mass417.13
IUPAC Name3-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCCCCC1
InChIInChI=1S/C19H23N5O2S2/c1-22-16(12-24-14-8-4-5-9-15(14)28-19(24)26)20-21-18(22)27-13-17(25)23-10-6-2-3-7-11-23/h4-5,8-9H,2-3,6-7,10-13H2,1H3
InChIKeyLBVSILFRLOEIGF-UHFFFAOYSA-N
XLogP2.73
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (CID 5308745) is 3-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCCCCC1.
What is the InChIKey of 3-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is LBVSILFRLOEIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S2/c1-22-16(12-24-14-8-4-5-9-15(14)28-19(24)26)20-21-18(22)27-13-17(25)23-10-6-2-3-7-11-23/h4-5,8-9H,2-3,6-7,10-13H2,1H3.
What are the key properties of 3-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
3-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 417.56 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 5308745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).