2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

C22H23ClN4O2S — CID 78826958

IUPAC2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESCCCN(CC(=O)N1CCSc2ccccc21)Cc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C22H23ClN4O2S/c1-2-11-26(14-20-24-25-22(29-20)16-7-3-4-8-17(16)23)15-21(28)27-12-13-30-19-10-6-5-9-18(19)27/h3-10H,2,11-15H2,1H3
InChIKeyVNWXVCBDFMQTGI-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.74
Rot. Bonds7

About 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (PubChem CID 78826958) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
PubChem CID78826958
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESCCCN(CC(=O)N1CCSc2ccccc21)Cc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C22H23ClN4O2S/c1-2-11-26(14-20-24-25-22(29-20)16-7-3-4-8-17(16)23)15-21(28)27-12-13-30-19-10-6-5-9-18(19)27/h3-10H,2,11-15H2,1H3
InChIKeyVNWXVCBDFMQTGI-UHFFFAOYSA-N
XLogP4.74
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone 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 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (CID 78826958) is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is CCCN(CC(=O)N1CCSc2ccccc21)Cc1nnc(-c2ccccc2Cl)o1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The InChIKey is VNWXVCBDFMQTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-2-11-26(14-20-24-25-22(29-20)16-7-3-4-8-17(16)23)15-21(28)27-12-13-30-19-10-6-5-9-18(19)27/h3-10H,2,11-15H2,1H3.
What are the key properties of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone has a molecular weight of 442.97 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is sourced from PubChem (CID 78826958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).