N-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide

C25H28ClN3O2S — CID 163735422

IUPACN-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
SMILESCC(=O)NCC1C[C@H]2CC[C@@H](C1)N2CCc1ccc(Oc2nc3cccc(Cl)c3s2)cc1
InChIInChI=1S/C25H28ClN3O2S/c1-16(30)27-15-18-13-19-7-8-20(14-18)29(19)12-11-17-5-9-21(10-6-17)31-25-28-23-4-2-3-22(26)24(23)32-25/h2-6,9-10,18-20H,7-8,11-15H2,1H3,(H,27,30)/t18?,19-,20+
InChIKeyLDDWSOFSLNWMEH-IHWFROFDSA-N
MW470.04 g/mol
LogP5.66
Rot. Bonds7

About N-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide

N-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide (PubChem CID 163735422) has the molecular formula C25H28ClN3O2S and a molecular weight of 470.04 g/mol. Its IUPAC name is N-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
PubChem CID163735422
Molecular FormulaC25H28ClN3O2S
Molecular Weight470.04 g/mol
Exact Mass469.16
IUPAC NameN-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
SMILESCC(=O)NCC1C[C@H]2CC[C@@H](C1)N2CCc1ccc(Oc2nc3cccc(Cl)c3s2)cc1
InChIInChI=1S/C25H28ClN3O2S/c1-16(30)27-15-18-13-19-7-8-20(14-18)29(19)12-11-17-5-9-21(10-6-17)31-25-28-23-4-2-3-22(26)24(23)32-25/h2-6,9-10,18-20H,7-8,11-15H2,1H3,(H,27,30)/t18?,19-,20+
InChIKeyLDDWSOFSLNWMEH-IHWFROFDSA-N
XLogP5.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.04
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?
The IUPAC name of N-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide (CID 163735422) is N-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide is CC(=O)NCC1C[C@H]2CC[C@@H](C1)N2CCc1ccc(Oc2nc3cccc(Cl)c3s2)cc1.
What is the InChIKey of N-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?
The InChIKey is LDDWSOFSLNWMEH-IHWFROFDSA-N. The full InChI is InChI=1S/C25H28ClN3O2S/c1-16(30)27-15-18-13-19-7-8-20(14-18)29(19)12-11-17-5-9-21(10-6-17)31-25-28-23-4-2-3-22(26)24(23)32-25/h2-6,9-10,18-20H,7-8,11-15H2,1H3,(H,27,30)/t18?,19-,20+.
What are the key properties of N-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?
N-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide has a molecular weight of 470.04 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide is sourced from PubChem (CID 163735422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).