[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate

C25H33N3O5S — CID 26171042

IUPAC[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)Nc2ccc(CN3CCOCC3)cc2)c1C
InChIInChI=1S/C25H33N3O5S/c1-16-17(2)34-22(27-24(31)25(3,4)5)21(16)23(30)33-15-20(29)26-19-8-6-18(7-9-19)14-28-10-12-32-13-11-28/h6-9H,10-15H2,1-5H3,(H,26,29)(H,27,31)
InChIKeyKCAZPKMMLUPSGR-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.98
Rot. Bonds7

About [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate

[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 26171042) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID26171042
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)Nc2ccc(CN3CCOCC3)cc2)c1C
InChIInChI=1S/C25H33N3O5S/c1-16-17(2)34-22(27-24(31)25(3,4)5)21(16)23(30)33-15-20(29)26-19-8-6-18(7-9-19)14-28-10-12-32-13-11-28/h6-9H,10-15H2,1-5H3,(H,26,29)(H,27,31)
InChIKeyKCAZPKMMLUPSGR-UHFFFAOYSA-N
XLogP3.98
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 27541612
[2-(4-ethylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483579
[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
2-methoxy-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60656764
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 24518314
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634724
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7306281
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-phenylbenzoate
CID 55530061
[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 33068928
2-amino-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60672694
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 26165035
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 17476112

Frequently Asked Questions

What is the IUPAC name of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate (CID 26171042) is [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)Nc2ccc(CN3CCOCC3)cc2)c1C.
What is the InChIKey of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is KCAZPKMMLUPSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-16-17(2)34-22(27-24(31)25(3,4)5)21(16)23(30)33-15-20(29)26-19-8-6-18(7-9-19)14-28-10-12-32-13-11-28/h6-9H,10-15H2,1-5H3,(H,26,29)(H,27,31).
What are the key properties of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 487.62 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 26171042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).