ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate

C26H31N3O3S2 — CID 46740489

IUPACethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccc(C)cc2)c2c(NC(=O)c3cccs3)sc(C)c2C)CC1
InChIInChI=1S/C26H31N3O3S2/c1-5-32-26(31)29-14-12-28(13-15-29)23(20-10-8-17(2)9-11-20)22-18(3)19(4)34-25(22)27-24(30)21-7-6-16-33-21/h6-11,16,23H,5,12-15H2,1-4H3,(H,27,30)
InChIKeyZIVOFTNDFNEJOF-UHFFFAOYSA-N
MW497.69 g/mol
LogP5.85
Rot. Bonds6

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

ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 46740489) has the molecular formula C26H31N3O3S2 and a molecular weight of 497.69 g/mol. Its IUPAC name is ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate
PubChem CID46740489
Molecular FormulaC26H31N3O3S2
Molecular Weight497.69 g/mol
Exact Mass497.18
IUPAC Nameethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccc(C)cc2)c2c(NC(=O)c3cccs3)sc(C)c2C)CC1
InChIInChI=1S/C26H31N3O3S2/c1-5-32-26(31)29-14-12-28(13-15-29)23(20-10-8-17(2)9-11-20)22-18(3)19(4)34-25(22)27-24(30)21-7-6-16-33-21/h6-11,16,23H,5,12-15H2,1-4H3,(H,27,30)
InChIKeyZIVOFTNDFNEJOF-UHFFFAOYSA-N
XLogP5.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.69
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 4-[(S)-[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-pyridin-4-ylmethyl]piperazine-1-carboxylate
CID 93479751
N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740463
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-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479663
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-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740482
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-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479046
N-[4,5-dimethyl-3-[(R)-morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479061
N-[4,5-dimethyl-3-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 46740101

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate (CID 46740489) is ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2ccc(C)cc2)c2c(NC(=O)c3cccs3)sc(C)c2C)CC1.
What is the InChIKey of ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is ZIVOFTNDFNEJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S2/c1-5-32-26(31)29-14-12-28(13-15-29)23(20-10-8-17(2)9-11-20)22-18(3)19(4)34-25(22)27-24(30)21-7-6-16-33-21/h6-11,16,23H,5,12-15H2,1-4H3,(H,27,30).
What are the key properties of ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 497.69 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 46740489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).