ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate

C27H31N3O3S — CID 4128132

IUPACethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2ccncc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1
InChIInChI=1S/C27H31N3O3S/c1-4-33-27(32)22-12-16-30(17-13-22)24(20-10-14-28-15-11-20)23-18(2)19(3)34-26(23)29-25(31)21-8-6-5-7-9-21/h5-11,14-15,22,24H,4,12-13,16-17H2,1-3H3,(H,29,31)
InChIKeyZQTJDFBJVRUZFS-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.38
Rot. Bonds7

About ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate

ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate (PubChem CID 4128132) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate
PubChem CID4128132
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Nameethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2ccncc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1
InChIInChI=1S/C27H31N3O3S/c1-4-33-27(32)22-12-16-30(17-13-22)24(20-10-14-28-15-11-20)23-18(2)19(3)34-26(23)29-25(31)21-8-6-5-7-9-21/h5-11,14-15,22,24H,4,12-13,16-17H2,1-3H3,(H,29,31)
InChIKeyZQTJDFBJVRUZFS-UHFFFAOYSA-N
XLogP5.38
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate with MolForge

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Related Compounds

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
N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
CID 4128134
N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672992
N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 98160514
N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672995
N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
CID 2061143
N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
CID 4671767
N-[3-[(4-ethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4671763
N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672709
N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416567
ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate
CID 93479751

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate (CID 4128132) is ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(c2ccncc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1.
What is the InChIKey of ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate?
The InChIKey is ZQTJDFBJVRUZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-4-33-27(32)22-12-16-30(17-13-22)24(20-10-14-28-15-11-20)23-18(2)19(3)34-26(23)29-25(31)21-8-6-5-7-9-21/h5-11,14-15,22,24H,4,12-13,16-17H2,1-3H3,(H,29,31).
What are the key properties of ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate?
ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate has a molecular weight of 477.63 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate is sourced from PubChem (CID 4128132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).