methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate

C22H24F2N2O4S — CID 24747540

IUPACmethyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(F)cc(F)c2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24F2N2O4S/c1-30-21(27)13-20-18-11-16(23)12-19(24)22(18)31(28,29)26(20)17-7-9-25(10-8-17)14-15-5-3-2-4-6-15/h2-6,11-12,17,20H,7-10,13-14H2,1H3/t20-/m0/s1
InChIKeyIIBPMTCQBYUKSJ-FQEVSTJZSA-N
MW450.51 g/mol
LogP3.24
Rot. Bonds5

About methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate

methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747540) has the molecular formula C22H24F2N2O4S and a molecular weight of 450.51 g/mol. Its IUPAC name is methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747540
Molecular FormulaC22H24F2N2O4S
Molecular Weight450.51 g/mol
Exact Mass450.14
IUPAC Namemethyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(F)cc(F)c2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24F2N2O4S/c1-30-21(27)13-20-18-11-16(23)12-19(24)22(18)31(28,29)26(20)17-7-9-25(10-8-17)14-15-5-3-2-4-6-15/h2-6,11-12,17,20H,7-10,13-14H2,1H3/t20-/m0/s1
InChIKeyIIBPMTCQBYUKSJ-FQEVSTJZSA-N
XLogP3.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate 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 methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (CID 24747540) is methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is COC(=O)C[C@H]1c2cc(F)cc(F)c2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is IIBPMTCQBYUKSJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24F2N2O4S/c1-30-21(27)13-20-18-11-16(23)12-19(24)22(18)31(28,29)26(20)17-7-9-25(10-8-17)14-15-5-3-2-4-6-15/h2-6,11-12,17,20H,7-10,13-14H2,1H3/t20-/m0/s1.
What are the key properties of methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 450.51 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).