4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide

C21H27N2O2S+ — CID 50938147

IUPAC4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCOc1ccc(C(=O)NC2C[C@H]3CCC[C@H](C2)[NH+]3Cc2cccs2)cc1
InChIInChI=1S/C21H26N2O2S/c1-25-19-9-7-15(8-10-19)21(24)22-16-12-17-4-2-5-18(13-16)23(17)14-20-6-3-11-26-20/h3,6-11,16-18H,2,4-5,12-14H2,1H3,(H,22,24)/p+1/t17-,18-/m1/s1
InChIKeyCZXAVXVKLNCJAF-QZTJIDSGSA-O
MW371.53 g/mol
LogP2.66
Rot. Bonds5

About 4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide

4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide (PubChem CID 50938147) has the molecular formula C21H27N2O2S+ and a molecular weight of 371.53 g/mol. Its IUPAC name is 4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide
PubChem CID50938147
Molecular FormulaC21H27N2O2S+
Molecular Weight371.53 g/mol
Exact Mass371.18
IUPAC Name4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCOc1ccc(C(=O)NC2C[C@H]3CCC[C@H](C2)[NH+]3Cc2cccs2)cc1
InChIInChI=1S/C21H26N2O2S/c1-25-19-9-7-15(8-10-19)21(24)22-16-12-17-4-2-5-18(13-16)23(17)14-20-6-3-11-26-20/h3,6-11,16-18H,2,4-5,12-14H2,1H3,(H,22,24)/p+1/t17-,18-/m1/s1
InChIKeyCZXAVXVKLNCJAF-QZTJIDSGSA-O
XLogP2.66
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]acetamide
CID 7403431
3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide
CID 7403446
1-(3,5-dimethylphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7399816
1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7399790
4-ethoxy-N-[(1R,5S)-9-propyl-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide
CID 11902294
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
CID 50937937
1-(3,5-dimethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 7402754
N-[(1S,3S)-3-hydroxycyclohexyl]-4-methoxybenzamide
CID 95983830
4-methoxy-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461459
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methoxybenzamide;hydrochloride
CID 119456903
N-(4-chlorocyclohexyl)-4-methoxybenzamide
CID 114297313
1-(4-methoxyphenyl)-3-thiophen-2-ylpropan-1-one
CID 63774976

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide (CID 50938147) is 4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide is COc1ccc(C(=O)NC2C[C@H]3CCC[C@H](C2)[NH+]3Cc2cccs2)cc1.
What is the InChIKey of 4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide?
The InChIKey is CZXAVXVKLNCJAF-QZTJIDSGSA-O. The full InChI is InChI=1S/C21H26N2O2S/c1-25-19-9-7-15(8-10-19)21(24)22-16-12-17-4-2-5-18(13-16)23(17)14-20-6-3-11-26-20/h3,6-11,16-18H,2,4-5,12-14H2,1H3,(H,22,24)/p+1/t17-,18-/m1/s1.
What are the key properties of 4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide?
4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide has a molecular weight of 371.53 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide is sourced from PubChem (CID 50938147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).