N-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide

C24H27N3O2S — CID 54575364

IUPACN-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1C[C@H]2CC[C@H](C1)N2Cc1ccc(Oc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H27N3O2S/c1-16(28)26(2)20-13-18-9-10-19(14-20)27(18)15-17-7-11-21(12-8-17)29-24-25-22-5-3-4-6-23(22)30-24/h3-8,11-12,18-20H,9-10,13-15H2,1-2H3/t18-,19-/m1/s1
InChIKeyQGMKURSRFUCKOL-RTBURBONSA-N
MW421.57 g/mol
LogP5.06
Rot. Bonds5

About N-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide

N-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide (PubChem CID 54575364) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide
PubChem CID54575364
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC NameN-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1C[C@H]2CC[C@H](C1)N2Cc1ccc(Oc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H27N3O2S/c1-16(28)26(2)20-13-18-9-10-19(14-20)27(18)15-17-7-11-21(12-8-17)29-24-25-22-5-3-4-6-23(22)30-24/h3-8,11-12,18-20H,9-10,13-15H2,1-2H3/t18-,19-/m1/s1
InChIKeyQGMKURSRFUCKOL-RTBURBONSA-N
XLogP5.06
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide
CID 58488140
3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 59989169
(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 143800746
1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 42599340
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
ethyl N-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 59989101
tert-butyl (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67206277
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl-cyclopropylamino]propanamide
CID 69156572
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propanamide
CID 67302670
2-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
CID 142996899

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide?
The IUPAC name of N-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide (CID 54575364) is N-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide is CC(=O)N(C)C1C[C@H]2CC[C@H](C1)N2Cc1ccc(Oc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide?
The InChIKey is QGMKURSRFUCKOL-RTBURBONSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-16(28)26(2)20-13-18-9-10-19(14-20)27(18)15-17-7-11-21(12-8-17)29-24-25-22-5-3-4-6-23(22)30-24/h3-8,11-12,18-20H,9-10,13-15H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of N-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide?
N-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide has a molecular weight of 421.57 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide is sourced from PubChem (CID 54575364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).