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

C26H30N4O3S — CID 1034337

IUPACethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H](c2ccncc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1
InChIInChI=1S/C26H30N4O3S/c1-4-33-26(32)30-16-14-29(15-17-30)23(20-10-12-27-13-11-20)22-18(2)19(3)34-25(22)28-24(31)21-8-6-5-7-9-21/h5-13,23H,4,14-17H2,1-3H3,(H,28,31)/t23-/m0/s1
InChIKeyJGMWRCPAUNBGCH-QHCPKHFHSA-N
MW478.62 g/mol
LogP4.88
Rot. Bonds6

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

ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate (PubChem CID 1034337) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
PubChem CID1034337
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Nameethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H](c2ccncc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1
InChIInChI=1S/C26H30N4O3S/c1-4-33-26(32)30-16-14-29(15-17-30)23(20-10-12-27-13-11-20)22-18(2)19(3)34-25(22)28-24(31)21-8-6-5-7-9-21/h5-13,23H,4,14-17H2,1-3H3,(H,28,31)/t23-/m0/s1
InChIKeyJGMWRCPAUNBGCH-QHCPKHFHSA-N
XLogP4.88
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-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)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate
CID 93479751
ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate
CID 4128132
N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
CID 4128134
ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate
CID 46740489
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-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672995
N-[3-[(R)-(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1034332
N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 42373623
N-[4,5-dimethyl-3-[(R)-piperidin-1-yl(pyridin-4-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93478961
N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 98160514

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate (CID 1034337) is ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@@H](c2ccncc2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1.
What is the InChIKey of ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate?
The InChIKey is JGMWRCPAUNBGCH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-4-33-26(32)30-16-14-29(15-17-30)23(20-10-12-27-13-11-20)22-18(2)19(3)34-25(22)28-24(31)21-8-6-5-7-9-21/h5-13,23H,4,14-17H2,1-3H3,(H,28,31)/t23-/m0/s1.
What are the key properties of ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate?
ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate has a molecular weight of 478.62 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 1034337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).