[3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C28H31NO2S — CID 46890151

IUPAC[3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(-c2ccccc2)s1
InChIInChI=1S/C28H31NO2S/c1-27(2)15-21-16-28(3,17-27)18-29(21)26(30)20-10-11-22(23(14-20)31-4)25-13-12-24(32-25)19-8-6-5-7-9-19/h5-14,21H,15-18H2,1-4H3/t21-,28-/m1/s1
InChIKeyPQVTUPVRVUDOFO-LYZGTLIUSA-N
MW445.63 g/mol
LogP7.13
Rot. Bonds4

About [3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 46890151) has the molecular formula C28H31NO2S and a molecular weight of 445.63 g/mol. Its IUPAC name is [3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID46890151
Molecular FormulaC28H31NO2S
Molecular Weight445.63 g/mol
Exact Mass445.21
IUPAC Name[3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(-c2ccccc2)s1
InChIInChI=1S/C28H31NO2S/c1-27(2)15-21-16-28(3,17-27)18-29(21)26(30)20-10-11-22(23(14-20)31-4)25-13-12-24(32-25)19-8-6-5-7-9-19/h5-14,21H,15-18H2,1-4H3/t21-,28-/m1/s1
InChIKeyPQVTUPVRVUDOFO-LYZGTLIUSA-N
XLogP7.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone with MolForge

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Related Compounds

N-Ethyl-4-[(3-methoxy-phenyl)-(8-thiophen-2-ylmethyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-methyl]-benzamide
CID 44306787
[4-(2,6-dimethylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 46890530
[3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 46890654
(4-(benzo[b]thiophen-3-yl)-3-methoxyphenyl)((1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 46890707
N-(3-Methoxybenzyl)-5-(3-methoxyphenyl)-N-methylthiophene-2-carboxamide
CID 56934037
N-(3-Methoxybenzyl)-5-(4-methoxyphenyl)-N-methylthiophene-2-carboxamide
CID 56934039
N-benzyl-5-(3-methoxyphenyl)-N-methylthiophene-2-carboxamide
CID 56934183
N-benzyl-5-(4-methoxyphenyl)-N-methylthiophene-2-carboxamide
CID 56934185
N-(3-Hydroxybenzyl)-5-(4-methoxyphenyl)-N-methylthiophene-2-carboxamide
CID 56934324
N-(3-Hydroxybenzyl)-5-(3-methoxyphenyl)-N-methylthiophene-2-carboxamide
CID 56934325
(S)-N-(1-(3-methoxybenzyl)pyrrolidin-3-yl)-4-(thiophen-2-yl)benzamide
CID 44405466
(3-methoxy-4-styrylphenyl)((1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 46890102

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 46890151) is [3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(-c2ccccc2)s1.
What is the InChIKey of [3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is PQVTUPVRVUDOFO-LYZGTLIUSA-N. The full InChI is InChI=1S/C28H31NO2S/c1-27(2)15-21-16-28(3,17-27)18-29(21)26(30)20-10-11-22(23(14-20)31-4)25-13-12-24(32-25)19-8-6-5-7-9-19/h5-14,21H,15-18H2,1-4H3/t21-,28-/m1/s1.
What are the key properties of [3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 445.63 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(5-phenylthiophen-2-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 46890151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).