6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide

C18H23N3O2S — CID 11645917

IUPAC6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide
SMILESCCOc1ccc2c(C(=O)NC3CC4CCC(C3)N4C)nsc2c1
InChIInChI=1S/C18H23N3O2S/c1-3-23-14-6-7-15-16(10-14)24-20-17(15)18(22)19-11-8-12-4-5-13(9-11)21(12)2/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,19,22)
InChIKeyUCBQFWAYCZNCHD-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.05
Rot. Bonds4

About 6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide

6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide (PubChem CID 11645917) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound Name6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide
PubChem CID11645917
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide
SMILESCCOc1ccc2c(C(=O)NC3CC4CCC(C3)N4C)nsc2c1
InChIInChI=1S/C18H23N3O2S/c1-3-23-14-6-7-15-16(10-14)24-20-17(15)18(22)19-11-8-12-4-5-13(9-11)21(12)2/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,19,22)
InChIKeyUCBQFWAYCZNCHD-UHFFFAOYSA-N
XLogP3.05
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide?
The IUPAC name of 6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide (CID 11645917) is 6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for 6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for 6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide is CCOc1ccc2c(C(=O)NC3CC4CCC(C3)N4C)nsc2c1.
What is the InChIKey of 6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide?
The InChIKey is UCBQFWAYCZNCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-3-23-14-6-7-15-16(10-14)24-20-17(15)18(22)19-11-8-12-4-5-13(9-11)21(12)2/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,19,22).
What are the key properties of 6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide?
6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 11645917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).