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

C20H24ClN2OS+ — CID 7403446

IUPAC3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESO=C(NC1C[C@H]2CCC[C@@H](C1)[NH+]2Cc1cccs1)c1cccc(Cl)c1
InChIInChI=1S/C20H23ClN2OS/c21-15-5-1-4-14(10-15)20(24)22-16-11-17-6-2-7-18(12-16)23(17)13-19-8-3-9-25-19/h1,3-5,8-10,16-18H,2,6-7,11-13H2,(H,22,24)/p+1/t16?,17-,18+
InChIKeyRDPRQYOCZSATPX-AYHJJNSGSA-O
MW375.95 g/mol
LogP3.30
Rot. Bonds4

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

3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide (PubChem CID 7403446) has the molecular formula C20H24ClN2OS+ and a molecular weight of 375.95 g/mol. Its IUPAC name is 3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide
PubChem CID7403446
Molecular FormulaC20H24ClN2OS+
Molecular Weight375.95 g/mol
Exact Mass375.13
IUPAC Name3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESO=C(NC1C[C@H]2CCC[C@@H](C1)[NH+]2Cc1cccs1)c1cccc(Cl)c1
InChIInChI=1S/C20H23ClN2OS/c21-15-5-1-4-14(10-15)20(24)22-16-11-17-6-2-7-18(12-16)23(17)13-19-8-3-9-25-19/h1,3-5,8-10,16-18H,2,6-7,11-13H2,(H,22,24)/p+1/t16?,17-,18+
InChIKeyRDPRQYOCZSATPX-AYHJJNSGSA-O
XLogP3.30
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.95
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]acetamide
CID 7403431
4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide
CID 50938147
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
N-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-fluorobenzamide
CID 11861829
3-chloro-N-(2-thiophen-2-ylethyl)benzamide
CID 18111212
3-chloro-N-[(1S,3R)-3-hydroxycyclohexyl]benzamide
CID 95983840
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-[(3-chlorobenzoyl)amino]cyclohexyl]-3-fluorobenzamide
CID 71561313
N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-chlorobenzamide
CID 98815691
cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate
CID 156759054
3-chloro-N-[1-[(3-thiophen-2-ylphenyl)methyl]piperidin-4-yl]benzamide
CID 134797827

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide?
The IUPAC name of 3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide (CID 7403446) is 3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide is O=C(NC1C[C@H]2CCC[C@@H](C1)[NH+]2Cc1cccs1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide?
The InChIKey is RDPRQYOCZSATPX-AYHJJNSGSA-O. The full InChI is InChI=1S/C20H23ClN2OS/c21-15-5-1-4-14(10-15)20(24)22-16-11-17-6-2-7-18(12-16)23(17)13-19-8-3-9-25-19/h1,3-5,8-10,16-18H,2,6-7,11-13H2,(H,22,24)/p+1/t16?,17-,18+.
What are the key properties of 3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide?
3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide has a molecular weight of 375.95 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide is sourced from PubChem (CID 7403446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).