ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate

C24H28N4O3S2 — CID 93479751

IUPACethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H](c2ccncc2)c2c(NC(=O)c3cccs3)sc(C)c2C)CC1
InChIInChI=1S/C24H28N4O3S2/c1-4-31-24(30)28-13-11-27(12-14-28)21(18-7-9-25-10-8-18)20-16(2)17(3)33-23(20)26-22(29)19-6-5-15-32-19/h5-10,15,21H,4,11-14H2,1-3H3,(H,26,29)/t21-/m0/s1
InChIKeyJTTGUYABCPBJRU-NRFANRHFSA-N
MW484.65 g/mol
LogP4.94
Rot. Bonds6

About ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate

ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate (PubChem CID 93479751) has the molecular formula C24H28N4O3S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate
PubChem CID93479751
Molecular FormulaC24H28N4O3S2
Molecular Weight484.65 g/mol
Exact Mass484.16
IUPAC Nameethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H](c2ccncc2)c2c(NC(=O)c3cccs3)sc(C)c2C)CC1
InChIInChI=1S/C24H28N4O3S2/c1-4-31-24(30)28-13-11-27(12-14-28)21(18-7-9-25-10-8-18)20-16(2)17(3)33-23(20)26-22(29)19-6-5-15-32-19/h5-10,15,21H,4,11-14H2,1-3H3,(H,26,29)/t21-/m0/s1
InChIKeyJTTGUYABCPBJRU-NRFANRHFSA-N
XLogP4.94
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate
CID 46740489
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-[(R)-piperidin-1-yl(pyridin-4-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93478961
N-[4,5-dimethyl-3-[(R)-morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479061
N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740463
N-[4,5-dimethyl-3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479663
N-[3-[(R)-(4-ethylpiperazin-1-yl)-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479708
N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479696
N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479786
N-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740482
ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate
CID 4128132

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate (CID 93479751) is ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@@H](c2ccncc2)c2c(NC(=O)c3cccs3)sc(C)c2C)CC1.
What is the InChIKey of ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate?
The InChIKey is JTTGUYABCPBJRU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N4O3S2/c1-4-31-24(30)28-13-11-27(12-14-28)21(18-7-9-25-10-8-18)20-16(2)17(3)33-23(20)26-22(29)19-6-5-15-32-19/h5-10,15,21H,4,11-14H2,1-3H3,(H,26,29)/t21-/m0/s1.
What are the key properties of ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate?
ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate has a molecular weight of 484.65 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 93479751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).