(1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

C15H18ClN3OS — CID 155915384

IUPAC(1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCN1C[C@H]2COC[C@@H]1CN(c1nc3ccc(Cl)cc3s1)C2
InChIInChI=1S/C15H18ClN3OS/c1-18-5-10-6-19(7-12(18)9-20-8-10)15-17-13-3-2-11(16)4-14(13)21-15/h2-4,10,12H,5-9H2,1H3/t10-,12+/m1/s1
InChIKeyYZFKOUXRFKEFDB-PWSUYJOCSA-N
MW323.85 g/mol
LogP2.72
Rot. Bonds1

About (1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 155915384) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is (1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID155915384
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name(1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCN1C[C@H]2COC[C@@H]1CN(c1nc3ccc(Cl)cc3s1)C2
InChIInChI=1S/C15H18ClN3OS/c1-18-5-10-6-19(7-12(18)9-20-8-10)15-17-13-3-2-11(16)4-14(13)21-15/h2-4,10,12H,5-9H2,1H3/t10-,12+/m1/s1
InChIKeyYZFKOUXRFKEFDB-PWSUYJOCSA-N
XLogP2.72
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane 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

4-(6-chloro-1,3-benzothiazol-2-yl)morpholine
CID 2741382
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
(1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135116474
[(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-(4-ethylpiperidin-1-yl)-1,3-benzothiazole
CID 71083482
[(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 70727514
6-chloro-2-(4-cyclopentylpiperazin-1-yl)-1,3-benzothiazole;hydrochloride
CID 131730289
6-chloro-2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole
CID 166603229
1-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxan-3-ylmethyl)piperidin-4-amine
CID 72879104
[(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
[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71554001
4-(6-chloro-1,3-benzothiazol-2-yl)-N-methylmorpholine-2-carboxamide
CID 166602787

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 155915384) is (1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is CN1C[C@H]2COC[C@@H]1CN(c1nc3ccc(Cl)cc3s1)C2.
What is the InChIKey of (1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is YZFKOUXRFKEFDB-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-18-5-10-6-19(7-12(18)9-20-8-10)15-17-13-3-2-11(16)4-14(13)21-15/h2-4,10,12H,5-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of (1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 323.85 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 155915384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).