2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid

C14H18N2O4S — CID 4798116

IUPAC2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C14H18N2O4S/c17-13(9-21-10-14(18)19)15-11-1-3-12(4-2-11)16-5-7-20-8-6-16/h1-4H,5-10H2,(H,15,17)(H,18,19)
InChIKeyMIRPLBCMKJXDIX-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.28
Rot. Bonds6

About 2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 4798116) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID4798116
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C14H18N2O4S/c17-13(9-21-10-14(18)19)15-11-1-3-12(4-2-11)16-5-7-20-8-6-16/h1-4H,5-10H2,(H,15,17)(H,18,19)
InChIKeyMIRPLBCMKJXDIX-UHFFFAOYSA-N
XLogP1.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)methylsulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 7922333
2-[(2-chlorophenyl)methylsulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 35148096
2-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 2813228
3-amino-N-(4-morpholin-4-ylphenyl)propanamide
CID 61252883
2-(4-fluorophenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2994341
2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4149083
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 99824637
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
N-(4-morpholin-4-ylphenyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7751943
N-(4-morpholin-4-ylphenyl)pentanamide
CID 2765048
2-(ethylamino)-N-(4-morpholin-4-ylphenyl)acetamide;dihydrochloride
CID 20847919
(2-anilino-2-oxoethyl)-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592839

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid (CID 4798116) is 2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is MIRPLBCMKJXDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-13(9-21-10-14(18)19)15-11-1-3-12(4-2-11)16-5-7-20-8-6-16/h1-4H,5-10H2,(H,15,17)(H,18,19).
What are the key properties of 2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 310.38 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 4798116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).