(4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

C17H20FN3OS — CID 9118744

IUPAC(4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H20FN3OS/c18-13-5-6-14-15(9-13)23-16(19-14)20-17(22)21-8-7-11-3-1-2-4-12(11)10-21/h5-6,9,11-12H,1-4,7-8,10H2,(H,19,20,22)/t11-,12+/m1/s1
InChIKeyHDTJIAVVRNFQAF-NEPJUHHUSA-N
MW333.43 g/mol
LogP4.48
Rot. Bonds1

About (4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

(4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (PubChem CID 9118744) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is (4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
PubChem CID9118744
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name(4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H20FN3OS/c18-13-5-6-14-15(9-13)23-16(19-14)20-17(22)21-8-7-11-3-1-2-4-12(11)10-21/h5-6,9,11-12H,1-4,7-8,10H2,(H,19,20,22)/t11-,12+/m1/s1
InChIKeyHDTJIAVVRNFQAF-NEPJUHHUSA-N
XLogP4.48
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-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-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16828886
3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 115581786
1-(benzenesulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16828884
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-hydroxypiperidin-1-yl)acetamide
CID 110881885
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 2694590
(4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 95132756
N-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)morpholine-4-carboxamide
CID 126783807
2-(4-cyclopentyl-3-oxopiperazin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 46981272
N-(1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidine-1-carboxamide
CID 51078799
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831705
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (CID 9118744) is (4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is O=C(Nc1nc2ccc(F)cc2s1)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is HDTJIAVVRNFQAF-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H20FN3OS/c18-13-5-6-14-15(9-13)23-16(19-14)20-17(22)21-8-7-11-3-1-2-4-12(11)10-21/h5-6,9,11-12H,1-4,7-8,10H2,(H,19,20,22)/t11-,12+/m1/s1.
What are the key properties of (4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
(4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 9118744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).