N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

C24H29N3O4S2 — CID 3489931

IUPACN-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(C)ccc21
InChIInChI=1S/C24H29N3O4S2/c1-17-10-12-26(13-11-17)33(29,30)20-7-5-19(6-8-20)23(28)25-24-27(14-15-31-3)21-9-4-18(2)16-22(21)32-24/h4-9,16-17H,10-15H2,1-3H3/b25-24-
InChIKeyLBOSTGWGCBBIGZ-IZHYLOQSSA-N
MW487.65 g/mol
LogP3.82
Rot. Bonds6

About N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 3489931) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID3489931
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC NameN-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(C)ccc21
InChIInChI=1S/C24H29N3O4S2/c1-17-10-12-26(13-11-17)33(29,30)20-7-5-19(6-8-20)23(28)25-24-27(14-15-31-3)21-9-4-18(2)16-22(21)32-24/h4-9,16-17H,10-15H2,1-3H3/b25-24-
InChIKeyLBOSTGWGCBBIGZ-IZHYLOQSSA-N
XLogP3.82
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4308028
N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 3586482
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 3566335
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 5152089
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41223079
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4117579
N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3267270
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 40886442
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 44960759
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 3369247
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43979879
methyl 3-(2-ethoxyethyl)-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4050787

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 3489931) is N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(C)ccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is LBOSTGWGCBBIGZ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-17-10-12-26(13-11-17)33(29,30)20-7-5-19(6-8-20)23(28)25-24-27(14-15-31-3)21-9-4-18(2)16-22(21)32-24/h4-9,16-17H,10-15H2,1-3H3/b25-24-.
What are the key properties of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 487.65 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 3489931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).