2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C21H25N5O3S — CID 95797300

IUPAC2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CN3[C@@H]4CC[C@H]3CC(O)(c3nccn3C)C4)sc2c1
InChIInChI=1S/C21H25N5O3S/c1-25-8-7-22-19(25)21(28)10-13-3-4-14(11-21)26(13)12-18(27)24-20-23-16-6-5-15(29-2)9-17(16)30-20/h5-9,13-14,28H,3-4,10-12H2,1-2H3,(H,23,24,27)/t13-,14+,21?
InChIKeyZDLSUAZAZCZYPX-UDQVXKKJSA-N
MW427.53 g/mol
LogP2.49
Rot. Bonds5

About 2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 95797300) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID95797300
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CN3[C@@H]4CC[C@H]3CC(O)(c3nccn3C)C4)sc2c1
InChIInChI=1S/C21H25N5O3S/c1-25-8-7-22-19(25)21(28)10-13-3-4-14(11-21)26(13)12-18(27)24-20-23-16-6-5-15(29-2)9-17(16)30-20/h5-9,13-14,28H,3-4,10-12H2,1-2H3,(H,23,24,27)/t13-,14+,21?
InChIKeyZDLSUAZAZCZYPX-UDQVXKKJSA-N
XLogP2.49
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide with MolForge

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Related Compounds

2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 110213885
N-(4-fluorophenyl)-2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 16669795
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrol-1-ylpropanamide
CID 3237471
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 4090994
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146
2-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 8719441
2-(4-fluorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 16547554
2-(4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2484391
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 19173855
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 98521137

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 95797300) is 2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2nc(NC(=O)CN3[C@@H]4CC[C@H]3CC(O)(c3nccn3C)C4)sc2c1.
What is the InChIKey of 2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is ZDLSUAZAZCZYPX-UDQVXKKJSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-25-8-7-22-19(25)21(28)10-13-3-4-14(11-21)26(13)12-18(27)24-20-23-16-6-5-15(29-2)9-17(16)30-20/h5-9,13-14,28H,3-4,10-12H2,1-2H3,(H,23,24,27)/t13-,14+,21?.
What are the key properties of 2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 427.53 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 95797300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).