N-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide

C16H22N2O2S — CID 20933881

IUPACN-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
SMILESCCCCNC(=O)c1oc2c(c1C)C1N=C(C)SC1CC2
InChIInChI=1S/C16H22N2O2S/c1-4-5-8-17-16(19)15-9(2)13-11(20-15)6-7-12-14(13)18-10(3)21-12/h12,14H,4-8H2,1-3H3,(H,17,19)
InChIKeyHDJHKHZRUYLBMK-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.64
Rot. Bonds4

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

N-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide (PubChem CID 20933881) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide.

Molecular Properties

Compound NameN-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
PubChem CID20933881
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
SMILESCCCCNC(=O)c1oc2c(c1C)C1N=C(C)SC1CC2
InChIInChI=1S/C16H22N2O2S/c1-4-5-8-17-16(19)15-9(2)13-11(20-15)6-7-12-14(13)18-10(3)21-12/h12,14H,4-8H2,1-3H3,(H,17,19)
InChIKeyHDJHKHZRUYLBMK-UHFFFAOYSA-N
XLogP3.64
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide 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-(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
2,8-dimethyl-N-(oxolan-2-ylmethyl)-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 20933883
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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide?
The IUPAC name of N-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide (CID 20933881) is N-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide.
What is the SMILES notation for N-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide?
The canonical SMILES for N-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide is CCCCNC(=O)c1oc2c(c1C)C1N=C(C)SC1CC2.
What is the InChIKey of N-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide?
The InChIKey is HDJHKHZRUYLBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-4-5-8-17-16(19)15-9(2)13-11(20-15)6-7-12-14(13)18-10(3)21-12/h12,14H,4-8H2,1-3H3,(H,17,19).
What are the key properties of N-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide?
N-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide is sourced from PubChem (CID 20933881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).