[(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

C17H22ClN3OS — CID 135099778

IUPAC[(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(c3nc4ccc(Cl)cc4s3)C[C@@H]12
InChIInChI=1S/C17H22ClN3OS/c1-20-7-2-5-17(11-22)6-8-21(10-15(17)20)16-19-13-4-3-12(18)9-14(13)23-16/h3-4,9,15,22H,2,5-8,10-11H2,1H3/t15-,17-/m1/s1
InChIKeySDNPXUDBGISFKF-NVXWUHKLSA-N
MW351.90 g/mol
LogP3.23
Rot. Bonds2

About [(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

[(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135099778) has the molecular formula C17H22ClN3OS and a molecular weight of 351.90 g/mol. Its IUPAC name is [(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135099778
Molecular FormulaC17H22ClN3OS
Molecular Weight351.90 g/mol
Exact Mass351.12
IUPAC Name[(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(c3nc4ccc(Cl)cc4s3)C[C@@H]12
InChIInChI=1S/C17H22ClN3OS/c1-20-7-2-5-17(11-22)6-8-21(10-15(17)20)16-19-13-4-3-12(18)9-14(13)23-16/h3-4,9,15,22H,2,5-8,10-11H2,1H3/t15-,17-/m1/s1
InChIKeySDNPXUDBGISFKF-NVXWUHKLSA-N
XLogP3.23
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol with MolForge

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Related Compounds

[(4aS,8aS)-7-(6-chloroquinolin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135093568
[(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135090967
[(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137345071
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
6-chloro-2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole
CID 166603229
[(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 70727514
[(4aS,8aS)-1-methyl-7-(2-methyl-6-propylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135103738
2-(6-chloro-1,3-benzothiazol-2-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72847245
(5S)-2-(6-chloro-1,3-benzothiazol-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97209487
6-chloro-2-(4-ethylpiperidin-1-yl)-1,3-benzothiazole
CID 71083482
[(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135093502
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135099778) is [(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is CN1CCC[C@]2(CO)CCN(c3nc4ccc(Cl)cc4s3)C[C@@H]12.
What is the InChIKey of [(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is SDNPXUDBGISFKF-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H22ClN3OS/c1-20-7-2-5-17(11-22)6-8-21(10-15(17)20)16-19-13-4-3-12(18)9-14(13)23-16/h3-4,9,15,22H,2,5-8,10-11H2,1H3/t15-,17-/m1/s1.
What are the key properties of [(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 351.90 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135099778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).