ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate

C17H22N4O3S2 — CID 31977270

IUPACethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N2CCN(c3nccs3)CC2)sc(C)c1C
InChIInChI=1S/C17H22N4O3S2/c1-4-24-15(22)13-11(2)12(3)26-14(13)19-16(23)20-6-8-21(9-7-20)17-18-5-10-25-17/h5,10H,4,6-9H2,1-3H3,(H,19,23)
InChIKeyHEXLJIFXQZZWLN-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.35
Rot. Bonds4

About ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 31977270) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate
PubChem CID31977270
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Nameethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N2CCN(c3nccs3)CC2)sc(C)c1C
InChIInChI=1S/C17H22N4O3S2/c1-4-24-15(22)13-11(2)12(3)26-14(13)19-16(23)20-6-8-21(9-7-20)17-18-5-10-25-17/h5,10H,4,6-9H2,1-3H3,(H,19,23)
InChIKeyHEXLJIFXQZZWLN-UHFFFAOYSA-N
XLogP3.35
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetate
CID 43445563
ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 10716271
N-(4-aminophenyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 43468985
ethyl 1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 42885610
ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 31899538
diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 31992939
2-ethoxy-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60708282
ethyl 4-(1,3-thiazol-2-ylcarbamoyl)piperazine-1-carboxylate
CID 47148348
(2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid
CID 107565977
ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 18136609
ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 75404687
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate (CID 31977270) is ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)N2CCN(c3nccs3)CC2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is HEXLJIFXQZZWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-4-24-15(22)13-11(2)12(3)26-14(13)19-16(23)20-6-8-21(9-7-20)17-18-5-10-25-17/h5,10H,4,6-9H2,1-3H3,(H,19,23).
What are the key properties of ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 31977270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).