N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

C34H38N2O2S — CID 98160514

IUPACN-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCCOc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C34H38N2O2S/c1-4-38-30-17-15-28(16-18-30)32(36-21-19-27(20-22-36)23-26-11-7-5-8-12-26)31-24(2)25(3)39-34(31)35-33(37)29-13-9-6-10-14-29/h5-18,27,32H,4,19-23H2,1-3H3,(H,35,37)/t32-/m0/s1
InChIKeyJPTCFRVXMOPVRI-YTTGMZPUSA-N
MW538.76 g/mol
LogP8.06
Rot. Bonds9

About N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 98160514) has the molecular formula C34H38N2O2S and a molecular weight of 538.76 g/mol. Its IUPAC name is N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID98160514
Molecular FormulaC34H38N2O2S
Molecular Weight538.76 g/mol
Exact Mass538.27
IUPAC NameN-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCCOc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C34H38N2O2S/c1-4-38-30-17-15-28(16-18-30)32(36-21-19-27(20-22-36)23-26-11-7-5-8-12-26)31-24(2)25(3)39-34(31)35-33(37)29-13-9-6-10-14-29/h5-18,27,32H,4,19-23H2,1-3H3,(H,35,37)/t32-/m0/s1
InChIKeyJPTCFRVXMOPVRI-YTTGMZPUSA-N
XLogP8.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672709
N-[3-[(4-ethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4671763
N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416567
N-[3-[(R)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]-4-methoxybenzamide
CID 1179711
N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672992
ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate
CID 4128132
N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
CID 4671767
N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
CID 2061143
N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 42373623
N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672995
ethyl 4-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
CID 3453408
ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
CID 1034337

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 98160514) is N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is CCOc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is JPTCFRVXMOPVRI-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H38N2O2S/c1-4-38-30-17-15-28(16-18-30)32(36-21-19-27(20-22-36)23-26-11-7-5-8-12-26)31-24(2)25(3)39-34(31)35-33(37)29-13-9-6-10-14-29/h5-18,27,32H,4,19-23H2,1-3H3,(H,35,37)/t32-/m0/s1.
What are the key properties of N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 538.76 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 98160514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).