5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one

C22H22Cl3N3O3S — CID 139886590

IUPAC5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
SMILESO=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC(O)(CNCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H22Cl3N3O3S/c23-15-2-4-19-18(10-15)28(21(30)32-19)12-20(29)27-7-5-22(31,6-8-27)13-26-11-14-1-3-16(24)17(25)9-14/h1-4,9-10,26,31H,5-8,11-13H2
InChIKeyNGMWXOJNNOPQIH-UHFFFAOYSA-N
MW514.86 g/mol
LogP4.17
Rot. Bonds6

About 5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one

5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one (PubChem CID 139886590) has the molecular formula C22H22Cl3N3O3S and a molecular weight of 514.86 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
PubChem CID139886590
Molecular FormulaC22H22Cl3N3O3S
Molecular Weight514.86 g/mol
Exact Mass513.04
IUPAC Name5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
SMILESO=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC(O)(CNCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H22Cl3N3O3S/c23-15-2-4-19-18(10-15)28(21(30)32-19)12-20(29)27-7-5-22(31,6-8-27)13-26-11-14-1-3-16(24)17(25)9-14/h1-4,9-10,26,31H,5-8,11-13H2
InChIKeyNGMWXOJNNOPQIH-UHFFFAOYSA-N
XLogP4.17
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.86
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-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 5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one (CID 139886590) is 5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one is O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC(O)(CNCc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one?
The InChIKey is NGMWXOJNNOPQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3N3O3S/c23-15-2-4-19-18(10-15)28(21(30)32-19)12-20(29)27-7-5-22(31,6-8-27)13-26-11-14-1-3-16(24)17(25)9-14/h1-4,9-10,26,31H,5-8,11-13H2.
What are the key properties of 5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one?
5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one has a molecular weight of 514.86 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[4-[[(3,4-dichlorophenyl)methylamino]methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 139886590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).