(1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine

C17H21N4O2S+ — CID 58486517

IUPAC(1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCOc1ccc2nc(NC3=NC[C@@]4(C[N@@+]5(C)CC[C@H]4C5)O3)sc2c1
InChIInChI=1S/C17H21N4O2S/c1-21-6-5-11(8-21)17(10-21)9-18-15(23-17)20-16-19-13-4-3-12(22-2)7-14(13)24-16/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,18,19,20)/q+1/t11-,17-,21-/m0/s1
InChIKeyHOBHKEHQECMECJ-XABWTFMKSA-N
MW345.45 g/mol
LogP2.32
Rot. Bonds2

About (1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine

(1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 58486517) has the molecular formula C17H21N4O2S+ and a molecular weight of 345.45 g/mol. Its IUPAC name is (1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID58486517
Molecular FormulaC17H21N4O2S+
Molecular Weight345.45 g/mol
Exact Mass345.14
IUPAC Name(1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCOc1ccc2nc(NC3=NC[C@@]4(C[N@@+]5(C)CC[C@H]4C5)O3)sc2c1
InChIInChI=1S/C17H21N4O2S/c1-21-6-5-11(8-21)17(10-21)9-18-15(23-17)20-16-19-13-4-3-12(22-2)7-14(13)24-16/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,18,19,20)/q+1/t11-,17-,21-/m0/s1
InChIKeyHOBHKEHQECMECJ-XABWTFMKSA-N
XLogP2.32
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine with MolForge

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Related Compounds

(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 134145411
N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088161
CID 58088189
CID 58088189
[2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
CID 137329712
N-cyclopropyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908963
N-cycloheptyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908893
6-methoxy-N-(2-methylphenyl)-1,3-benzothiazol-2-amine
CID 79018404
6-methoxy-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 71628391
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-(3,5-dimethylcyclohexyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79518457
6-methoxy-N-(2-methylcycloheptyl)-1,3-benzothiazol-2-amine
CID 79518605
N-(6-methyl-1,3-benzothiazol-2-yl)spiro[4H-1,3-oxazole-5,4'-6-azatricyclo[4.2.0.01,3]octane]-2-amine
CID 147217616

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of (1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine (CID 58486517) is (1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for (1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine is COc1ccc2nc(NC3=NC[C@@]4(C[N@@+]5(C)CC[C@H]4C5)O3)sc2c1.
What is the InChIKey of (1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is HOBHKEHQECMECJ-XABWTFMKSA-N. The full InChI is InChI=1S/C17H21N4O2S/c1-21-6-5-11(8-21)17(10-21)9-18-15(23-17)20-16-19-13-4-3-12(22-2)7-14(13)24-16/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,18,19,20)/q+1/t11-,17-,21-/m0/s1.
What are the key properties of (1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine?
(1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 345.45 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 58486517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).