3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

C20H20N4O5S2 — CID 100727309

IUPAC3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4cccc(OC)c4)no3)ccc21
InChIInChI=1S/C20H20N4O5S2/c1-4-24-16-9-8-15(11-17(16)30-20(24)25)31(26,27)23(2)12-18-21-19(22-29-18)13-6-5-7-14(10-13)28-3/h5-11H,4,12H2,1-3H3
InChIKeyCKPSMUCQNNSCGD-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.96
Rot. Bonds7

About 3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100727309) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100727309
Molecular FormulaC20H20N4O5S2
Molecular Weight460.54 g/mol
Exact Mass460.09
IUPAC Name3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4cccc(OC)c4)no3)ccc21
InChIInChI=1S/C20H20N4O5S2/c1-4-24-16-9-8-15(11-17(16)30-20(24)25)31(26,27)23(2)12-18-21-19(22-29-18)13-6-5-7-14(10-13)28-3/h5-11H,4,12H2,1-3H3
InChIKeyCKPSMUCQNNSCGD-UHFFFAOYSA-N
XLogP2.96
TPSA107.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100739020
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100739120
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanesulfonamide
CID 53278196
N-benzyl-3-ethyl-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53075048
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 23608395
4-chloro-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzenesulfonamide
CID 95209114
4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide
CID 100697046
3-(3-methoxyphenyl)-5-propyl-1,2,4-oxadiazole
CID 143434606
3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100723207
3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100744013
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995003
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-thiophen-2-ylacetamide
CID 100634154

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100727309) is 3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is CCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4cccc(OC)c4)no3)ccc21.
What is the InChIKey of 3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is CKPSMUCQNNSCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-4-24-16-9-8-15(11-17(16)30-20(24)25)31(26,27)23(2)12-18-21-19(22-29-18)13-6-5-7-14(10-13)28-3/h5-11H,4,12H2,1-3H3.
What are the key properties of 3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 460.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100727309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).