ethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C22H24N4O5S2 — CID 55838479

IUPACethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCN(C(=O)c2cc(C)no2)CC1
InChIInChI=1S/C22H24N4O5S2/c1-3-30-22(29)19-15(17-5-4-10-32-17)13-33-20(19)23-18(27)12-25-6-8-26(9-7-25)21(28)16-11-14(2)24-31-16/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H,23,27)
InChIKeyNZUNHASSCUMRQO-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.35
Rot. Bonds7

About ethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 55838479) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID55838479
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC Nameethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCN(C(=O)c2cc(C)no2)CC1
InChIInChI=1S/C22H24N4O5S2/c1-3-30-22(29)19-15(17-5-4-10-32-17)13-33-20(19)23-18(27)12-25-6-8-26(9-7-25)21(28)16-11-14(2)24-31-16/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H,23,27)
InChIKeyNZUNHASSCUMRQO-UHFFFAOYSA-N
XLogP3.35
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55843325
ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 5131629
ethyl 6-methyl-2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55754043
ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3854899
[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 55470446
N-(2-ethylphenyl)-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetamide
CID 27852116
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid
CID 42913355
N-(2-fluorophenyl)-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetamide
CID 78882336
ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55853038
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 55838479) is ethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCN(C(=O)c2cc(C)no2)CC1.
What is the InChIKey of ethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is NZUNHASSCUMRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c1-3-30-22(29)19-15(17-5-4-10-32-17)13-33-20(19)23-18(27)12-25-6-8-26(9-7-25)21(28)16-11-14(2)24-31-16/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H,23,27).
What are the key properties of ethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 55838479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).