4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine

C13H15N3O2S — CID 21303401

IUPAC4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(N2C[C@@H]3C[C@H]2CO3)c2sc(N)nc12
InChIInChI=1S/C13H15N3O2S/c1-17-10-3-2-9(12-11(10)15-13(14)19-12)16-5-8-4-7(16)6-18-8/h2-3,7-8H,4-6H2,1H3,(H2,14,15)/t7-,8-/m0/s1
InChIKeyXLECRRJYNZASBV-YUMQZZPRSA-N
MW277.35 g/mol
LogP1.86
Rot. Bonds2

About 4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine

4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine (PubChem CID 21303401) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine
PubChem CID21303401
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(N2C[C@@H]3C[C@H]2CO3)c2sc(N)nc12
InChIInChI=1S/C13H15N3O2S/c1-17-10-3-2-9(12-11(10)15-13(14)19-12)16-5-8-4-7(16)6-18-8/h2-3,7-8H,4-6H2,1H3,(H2,14,15)/t7-,8-/m0/s1
InChIKeyXLECRRJYNZASBV-YUMQZZPRSA-N
XLogP1.86
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Tozadenant
CID 11618368
4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 91077634
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 91215704
4-methoxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 91506978
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162647311
4-(fluoromethyl)-4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162647482
4-(2-fluoroethyl)-4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162648898
4-(2-fluoroethoxy)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162650085
4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162653977
4-fluoro-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162665321
3-fluoro-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162665420
4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162673079

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine (CID 21303401) is 4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine is COc1ccc(N2C[C@@H]3C[C@H]2CO3)c2sc(N)nc12.
What is the InChIKey of 4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine?
The InChIKey is XLECRRJYNZASBV-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-17-10-3-2-9(12-11(10)15-13(14)19-12)16-5-8-4-7(16)6-18-8/h2-3,7-8H,4-6H2,1H3,(H2,14,15)/t7-,8-/m0/s1.
What are the key properties of 4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine?
4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine has a molecular weight of 277.35 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 21303401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).