2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide

C17H22N2O3S — CID 20933883

IUPAC2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
SMILESCC1=NC2c3c(oc(C(=O)NCC4CCCO4)c3C)CCC2S1
InChIInChI=1S/C17H22N2O3S/c1-9-14-12(5-6-13-15(14)19-10(2)23-13)22-16(9)17(20)18-8-11-4-3-7-21-11/h11,13,15H,3-8H2,1-2H3,(H,18,20)
InChIKeyQLNWMLCLYDPPTK-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.02
Rot. Bonds3

About 2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide

2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide (PubChem CID 20933883) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide.

Molecular Properties

Compound Name2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
PubChem CID20933883
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
SMILESCC1=NC2c3c(oc(C(=O)NCC4CCCO4)c3C)CCC2S1
InChIInChI=1S/C17H22N2O3S/c1-9-14-12(5-6-13-15(14)19-10(2)23-13)22-16(9)17(20)18-8-11-4-3-7-21-11/h11,13,15H,3-8H2,1-2H3,(H,18,20)
InChIKeyQLNWMLCLYDPPTK-UHFFFAOYSA-N
XLogP3.02
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxy-1-methylethyl)-3-methyl-4,5,6,7-tetrahydro-spiro[1-benzofuran-4,2'-[1,3]dithiolane]-2-carboxamide
CID 6914690
N-cyclopentyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 20933874
N,2,8-trimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 53006703
N-(4-fluorobenzyl)-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 20933872
N-(3-fluorobenzyl)-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 20933879
(3aR,8bS)-N-[(4-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 92491541
(3aR,8bR)-N-[(4-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 92491542
(3aS,8bS)-N-[(4-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 92491543
(3aS,8bR)-N-[(4-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 92491544
(3aR,8bS)-N-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 92491569
(3aR,8bR)-N-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 92491570
(3aS,8bS)-N-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 92491571

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide?
The IUPAC name of 2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide (CID 20933883) is 2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide.
What is the SMILES notation for 2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide?
The canonical SMILES for 2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide is CC1=NC2c3c(oc(C(=O)NCC4CCCO4)c3C)CCC2S1.
What is the InChIKey of 2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide?
The InChIKey is QLNWMLCLYDPPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-9-14-12(5-6-13-15(14)19-10(2)23-13)22-16(9)17(20)18-8-11-4-3-7-21-11/h11,13,15H,3-8H2,1-2H3,(H,18,20).
What are the key properties of 2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide?
2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide has a molecular weight of 334.44 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide is sourced from PubChem (CID 20933883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).