(5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane

C13H13IN2OS — CID 171565074

IUPAC(5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESIc1cccc2sc(N3CC4CC[C@H](C3)O4)nc12
InChIInChI=1S/C13H13IN2OS/c14-10-2-1-3-11-12(10)15-13(18-11)16-6-8-4-5-9(7-16)17-8/h1-3,8-9H,4-7H2/t8-,9?/m1/s1
InChIKeyROWHHTDNGGBJBA-VEDVMXKPSA-N
MW372.23 g/mol
LogP3.27
Rot. Bonds1

About (5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane

(5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 171565074) has the molecular formula C13H13IN2OS and a molecular weight of 372.23 g/mol. Its IUPAC name is (5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID171565074
Molecular FormulaC13H13IN2OS
Molecular Weight372.23 g/mol
Exact Mass371.98
IUPAC Name(5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESIc1cccc2sc(N3CC4CC[C@H](C3)O4)nc12
InChIInChI=1S/C13H13IN2OS/c14-10-2-1-3-11-12(10)15-13(18-11)16-6-8-4-5-9(7-16)17-8/h1-3,8-9H,4-7H2/t8-,9?/m1/s1
InChIKeyROWHHTDNGGBJBA-VEDVMXKPSA-N
XLogP3.27
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-phenyl-1,3-thiazol-5-yl]methanol
CID 66371626
(1R,5S)-3-(4-tert-butyl-1,3-benzothiazol-2-yl)-1-methyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 174340226
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 66371042
3-(6-chloro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66372105
2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole
CID 154829969
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)azetidine-3-carboxamide
CID 90604428
4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine
CID 172900775
(3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 138018773
N-cyclopropyl-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 56724519
[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]hydrazine
CID 80921909
1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 82191887
5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carbaldehyde
CID 66391735

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of (5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane (CID 171565074) is (5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for (5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for (5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane is Ic1cccc2sc(N3CC4CC[C@H](C3)O4)nc12.
What is the InChIKey of (5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is ROWHHTDNGGBJBA-VEDVMXKPSA-N. The full InChI is InChI=1S/C13H13IN2OS/c14-10-2-1-3-11-12(10)15-13(18-11)16-6-8-4-5-9(7-16)17-8/h1-3,8-9H,4-7H2/t8-,9?/m1/s1.
What are the key properties of (5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane?
(5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 372.23 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(4-iodo-1,3-benzothiazol-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 171565074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).