(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

C19H26N2O6S — CID 55308740

IUPAC(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OC(C)C(=O)N1CCOCC1
InChIInChI=1S/C19H26N2O6S/c1-14(18(23)21-8-11-26-12-9-21)27-19(24)15-5-3-4-6-16(15)28-13-17(22)20-7-10-25-2/h3-6,14H,7-13H2,1-2H3,(H,20,22)
InChIKeyNJJMBVUXLBPWHD-UHFFFAOYSA-N
MW410.49 g/mol
LogP0.95
Rot. Bonds9

About (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 55308740) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID55308740
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OC(C)C(=O)N1CCOCC1
InChIInChI=1S/C19H26N2O6S/c1-14(18(23)21-8-11-26-12-9-21)27-19(24)15-5-3-4-6-16(15)28-13-17(22)20-7-10-25-2/h3-6,14H,7-13H2,1-2H3,(H,20,22)
InChIKeyNJJMBVUXLBPWHD-UHFFFAOYSA-N
XLogP0.95
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605624
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate
CID 98418227
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7638445
2-propan-2-yloxyethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55356954
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42975745
N-(2-methoxyethyl)-2-[2-(4-methylpiperidine-1-carbonyl)phenyl]sulfanylacetamide
CID 34742424
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-(1-phenylethyl)benzamide
CID 55334460
[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 29174702
2-(2-chlorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 112778862
2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 71914780
2-(2-oxopyrrolidin-1-yl)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55345813
2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 119484876

Frequently Asked Questions

What is the IUPAC name of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (CID 55308740) is (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is COCCNC(=O)CSc1ccccc1C(=O)OC(C)C(=O)N1CCOCC1.
What is the InChIKey of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is NJJMBVUXLBPWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-14(18(23)21-8-11-26-12-9-21)27-19(24)15-5-3-4-6-16(15)28-13-17(22)20-7-10-25-2/h3-6,14H,7-13H2,1-2H3,(H,20,22).
What are the key properties of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 410.49 g/mol, XLogP of 0.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 55308740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).