4-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1,2-benzothiazol-6-yl]morpholine

C18H25N3OS — CID 141084986

IUPAC4-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1,2-benzothiazol-6-yl]morpholine
SMILESc1cc2c(cc1N1CCOCC1)SN([C@H]1CN3CCC1CC3)C2
InChIInChI=1S/C18H25N3OS/c1-2-16(20-7-9-22-10-8-20)11-18-15(1)12-21(23-18)17-13-19-5-3-14(17)4-6-19/h1-2,11,14,17H,3-10,12-13H2/t17-/m0/s1
InChIKeyKNVZJUIHRLJDIQ-KRWDZBQOSA-N
MW331.49 g/mol
LogP2.44
Rot. Bonds2

About 4-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1,2-benzothiazol-6-yl]morpholine

4-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1,2-benzothiazol-6-yl]morpholine (PubChem CID 141084986) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 4-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1,2-benzothiazol-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1,2-benzothiazol-6-yl]morpholine
PubChem CID141084986
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name4-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1,2-benzothiazol-6-yl]morpholine
SMILESc1cc2c(cc1N1CCOCC1)SN([C@H]1CN3CCC1CC3)C2
InChIInChI=1S/C18H25N3OS/c1-2-16(20-7-9-22-10-8-20)11-18-15(1)12-21(23-18)17-13-19-5-3-14(17)4-6-19/h1-2,11,14,17H,3-10,12-13H2/t17-/m0/s1
InChIKeyKNVZJUIHRLJDIQ-KRWDZBQOSA-N
XLogP2.44
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1,2-benzothiazol-6-yl]morpholine?
The IUPAC name of 4-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1,2-benzothiazol-6-yl]morpholine (CID 141084986) is 4-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1,2-benzothiazol-6-yl]morpholine.
What is the SMILES notation for 4-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1,2-benzothiazol-6-yl]morpholine?
The canonical SMILES for 4-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1,2-benzothiazol-6-yl]morpholine is c1cc2c(cc1N1CCOCC1)SN([C@H]1CN3CCC1CC3)C2.
What is the InChIKey of 4-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1,2-benzothiazol-6-yl]morpholine?
The InChIKey is KNVZJUIHRLJDIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-2-16(20-7-9-22-10-8-20)11-18-15(1)12-21(23-18)17-13-19-5-3-14(17)4-6-19/h1-2,11,14,17H,3-10,12-13H2/t17-/m0/s1.
What are the key properties of 4-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1,2-benzothiazol-6-yl]morpholine?
4-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1,2-benzothiazol-6-yl]morpholine has a molecular weight of 331.49 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1,2-benzothiazol-6-yl]morpholine is sourced from PubChem (CID 141084986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).