N-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide

C27H33N2O2S+ — CID 2062540

IUPACN-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCOc1ccc([C@@H](c2cc(CC)sc2NC(=O)c2ccccc2)[NH+]2CCCCC2)cc1
InChIInChI=1S/C27H32N2O2S/c1-3-23-19-24(27(32-23)28-26(30)21-11-7-5-8-12-21)25(29-17-9-6-10-18-29)20-13-15-22(16-14-20)31-4-2/h5,7-8,11-16,19,25H,3-4,6,9-10,17-18H2,1-2H3,(H,28,30)/p+1/t25-/m0/s1
InChIKeyAJIBXAQCZZSLDK-VWLOTQADSA-O
MW449.64 g/mol
LogP5.12
Rot. Bonds8

About N-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide

N-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide (PubChem CID 2062540) has the molecular formula C27H33N2O2S+ and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide
PubChem CID2062540
Molecular FormulaC27H33N2O2S+
Molecular Weight449.64 g/mol
Exact Mass449.23
IUPAC NameN-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCOc1ccc([C@@H](c2cc(CC)sc2NC(=O)c2ccccc2)[NH+]2CCCCC2)cc1
InChIInChI=1S/C27H32N2O2S/c1-3-23-19-24(27(32-23)28-26(30)21-11-7-5-8-12-21)25(29-17-9-6-10-18-29)20-13-15-22(16-14-20)31-4-2/h5,7-8,11-16,19,25H,3-4,6,9-10,17-18H2,1-2H3,(H,28,30)/p+1/t25-/m0/s1
InChIKeyAJIBXAQCZZSLDK-VWLOTQADSA-O
XLogP5.12
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide
CID 2062600
N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
CID 2062560
N-[3-[(R)-(4-ethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 42504511
N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 3461767
N-[5-ethyl-3-[(4-methoxyphenyl)-morpholin-4-ylmethyl]thiophen-2-yl]benzamide
CID 3542310
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 93064875
methyl 2-[(3-ethoxybenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 874617
N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 1416884
N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 1382486
N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416567
ethyl 2-[(3-ethoxybenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 874629
N-[5-ethyl-3-[(R)-morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]benzamide
CID 35140651

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide (CID 2062540) is N-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide is CCOc1ccc([C@@H](c2cc(CC)sc2NC(=O)c2ccccc2)[NH+]2CCCCC2)cc1.
What is the InChIKey of N-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide?
The InChIKey is AJIBXAQCZZSLDK-VWLOTQADSA-O. The full InChI is InChI=1S/C27H32N2O2S/c1-3-23-19-24(27(32-23)28-26(30)21-11-7-5-8-12-21)25(29-17-9-6-10-18-29)20-13-15-22(16-14-20)31-4-2/h5,7-8,11-16,19,25H,3-4,6,9-10,17-18H2,1-2H3,(H,28,30)/p+1/t25-/m0/s1.
What are the key properties of N-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide?
N-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide has a molecular weight of 449.64 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide is sourced from PubChem (CID 2062540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).