N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide

C25H28ClN2OS+ — CID 2062600

IUPACN-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCc1cc([C@@H](c2cccc(Cl)c2)[NH+]2CCCCC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C25H27ClN2OS/c1-2-21-17-22(25(30-21)27-24(29)18-10-5-3-6-11-18)23(28-14-7-4-8-15-28)19-12-9-13-20(26)16-19/h3,5-6,9-13,16-17,23H,2,4,7-8,14-15H2,1H3,(H,27,29)/p+1/t23-/m1/s1
InChIKeyXZZYBFZNQQYUGG-HSZRJFAPSA-O
MW440.03 g/mol
LogP5.37
Rot. Bonds6

About N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide

N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide (PubChem CID 2062600) has the molecular formula C25H28ClN2OS+ and a molecular weight of 440.03 g/mol. Its IUPAC name is N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide
PubChem CID2062600
Molecular FormulaC25H28ClN2OS+
Molecular Weight440.03 g/mol
Exact Mass439.16
IUPAC NameN-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCc1cc([C@@H](c2cccc(Cl)c2)[NH+]2CCCCC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C25H27ClN2OS/c1-2-21-17-22(25(30-21)27-24(29)18-10-5-3-6-11-18)23(28-14-7-4-8-15-28)19-12-9-13-20(26)16-19/h3,5-6,9-13,16-17,23H,2,4,7-8,14-15H2,1H3,(H,27,29)/p+1/t23-/m1/s1
InChIKeyXZZYBFZNQQYUGG-HSZRJFAPSA-O
XLogP5.37
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.03
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide
CID 2062540
N-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4989171
N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 3461767
N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 1416884
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide
CID 93064873
N-[5-ethyl-3-[(S)-morpholin-4-yl-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]benzamide
CID 1416890
N-[3-[(3-chlorophenyl)-morpholin-4-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
CID 46740072
N-[5-ethyl-3-[(R)-morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]benzamide
CID 35140651
N-[3-[(R)-(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]benzamide
CID 93064814
ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate
CID 1416904
N-[5-ethyl-3-[(R)-(4-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide
CID 2142270
N-[4,5-dimethyl-3-[(R)-piperidin-1-ium-1-yl(pyridin-3-yl)methyl]thiophen-2-yl]benzamide
CID 6985096

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide (CID 2062600) is N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide is CCc1cc([C@@H](c2cccc(Cl)c2)[NH+]2CCCCC2)c(NC(=O)c2ccccc2)s1.
What is the InChIKey of N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide?
The InChIKey is XZZYBFZNQQYUGG-HSZRJFAPSA-O. The full InChI is InChI=1S/C25H27ClN2OS/c1-2-21-17-22(25(30-21)27-24(29)18-10-5-3-6-11-18)23(28-14-7-4-8-15-28)19-12-9-13-20(26)16-19/h3,5-6,9-13,16-17,23H,2,4,7-8,14-15H2,1H3,(H,27,29)/p+1/t23-/m1/s1.
What are the key properties of N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide?
N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide has a molecular weight of 440.03 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide is sourced from PubChem (CID 2062600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).