3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate

C20H24N2O3S — CID 78772213

IUPAC3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1ccc(NC(=O)CSC(C)C(=O)OCCCc2ccncc2)cc1
InChIInChI=1S/C20H24N2O3S/c1-15-5-7-18(8-6-15)22-19(23)14-26-16(2)20(24)25-13-3-4-17-9-11-21-12-10-17/h5-12,16H,3-4,13-14H2,1-2H3,(H,22,23)
InChIKeyQNNTWBKGGPJCEB-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.63
Rot. Bonds9

About 3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate

3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 78772213) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID78772213
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1ccc(NC(=O)CSC(C)C(=O)OCCCc2ccncc2)cc1
InChIInChI=1S/C20H24N2O3S/c1-15-5-7-18(8-6-15)22-19(23)14-26-16(2)20(24)25-13-3-4-17-9-11-21-12-10-17/h5-12,16H,3-4,13-14H2,1-2H3,(H,22,23)
InChIKeyQNNTWBKGGPJCEB-UHFFFAOYSA-N
XLogP3.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-pyridin-3-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 78772420
3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78772419
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
CID 120648225
N-(1-methoxypropan-2-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 42988892
3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide
CID 26700100
1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 7953638
(2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 8762275
2-[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9180108
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 96537329
N-(3-amino-4-methoxyphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 119419433

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of 3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate (CID 78772213) is 3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for 3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate is Cc1ccc(NC(=O)CSC(C)C(=O)OCCCc2ccncc2)cc1.
What is the InChIKey of 3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is QNNTWBKGGPJCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-15-5-7-18(8-6-15)22-19(23)14-26-16(2)20(24)25-13-3-4-17-9-11-21-12-10-17/h5-12,16H,3-4,13-14H2,1-2H3,(H,22,23).
What are the key properties of 3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 372.49 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 78772213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).