[10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate

C23H23N3O4S — CID 126481823

IUPAC[10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC12CCN(C(=O)c3ccc4ncsc4c3)C(Cc3ccc(O)cc31)C2
InChIInChI=1S/C23H23N3O4S/c1-25(2)22(29)30-23-7-8-26(16(12-23)9-14-3-5-17(27)11-18(14)23)21(28)15-4-6-19-20(10-15)31-13-24-19/h3-6,10-11,13,16,27H,7-9,12H2,1-2H3
InChIKeyJVCWZRHEJYPRTE-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.76
Rot. Bonds2

About [10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate

[10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate (PubChem CID 126481823) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is [10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate
PubChem CID126481823
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name[10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC12CCN(C(=O)c3ccc4ncsc4c3)C(Cc3ccc(O)cc31)C2
InChIInChI=1S/C23H23N3O4S/c1-25(2)22(29)30-23-7-8-26(16(12-23)9-14-3-5-17(27)11-18(14)23)21(28)15-4-6-19-20(10-15)31-13-24-19/h3-6,10-11,13,16,27H,7-9,12H2,1-2H3
InChIKeyJVCWZRHEJYPRTE-UHFFFAOYSA-N
XLogP3.76
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate with MolForge

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Related Compounds

1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343259
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410984
1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123521
1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741825
1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97041049
1,3-benzothiazol-5-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 126494046
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805
1,3-benzothiazol-6-yl(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone
CID 74237717
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075
(4R)-3-(1,3-benzothiazole-6-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143328
1,3-benzothiazol-6-yl-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7096348

Frequently Asked Questions

What is the IUPAC name of [10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate?
The IUPAC name of [10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate (CID 126481823) is [10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate?
The canonical SMILES for [10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate is CN(C)C(=O)OC12CCN(C(=O)c3ccc4ncsc4c3)C(Cc3ccc(O)cc31)C2.
What is the InChIKey of [10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate?
The InChIKey is JVCWZRHEJYPRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-25(2)22(29)30-23-7-8-26(16(12-23)9-14-3-5-17(27)11-18(14)23)21(28)15-4-6-19-20(10-15)31-13-24-19/h3-6,10-11,13,16,27H,7-9,12H2,1-2H3.
What are the key properties of [10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate?
[10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate has a molecular weight of 437.52 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(1,3-benzothiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 126481823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).