3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide

C17H25N3O3S — CID 71046184

IUPAC3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide
SMILESCC1CN(c2ccc(NC(=O)CSCCC(N)=O)cc2)CC(C)O1
InChIInChI=1S/C17H25N3O3S/c1-12-9-20(10-13(2)23-12)15-5-3-14(4-6-15)19-17(22)11-24-8-7-16(18)21/h3-6,12-13H,7-11H2,1-2H3,(H2,18,21)(H,19,22)
InChIKeyLMNRKZHPFTWBJK-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.85
Rot. Bonds7

About 3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide

3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide (PubChem CID 71046184) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound Name3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide
PubChem CID71046184
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide
SMILESCC1CN(c2ccc(NC(=O)CSCCC(N)=O)cc2)CC(C)O1
InChIInChI=1S/C17H25N3O3S/c1-12-9-20(10-13(2)23-12)15-5-3-14(4-6-15)19-17(22)11-24-8-7-16(18)21/h3-6,12-13H,7-11H2,1-2H3,(H2,18,21)(H,19,22)
InChIKeyLMNRKZHPFTWBJK-UHFFFAOYSA-N
XLogP1.85
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylacetamide
CID 49152046
N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 49170952
1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-propan-2-ylurea
CID 49283001
4-amino-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide
CID 70892650
1-(cyclopropylmethyl)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]urea
CID 94336075
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 51147705
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2125723
N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-2-(4-methylsulfonylphenoxy)acetamide
CID 49151791
O-methyl N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]carbamothioate
CID 6934493
ethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate
CID 49232734
N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
CID 99579980
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide
CID 95302613

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of 3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide (CID 71046184) is 3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for 3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for 3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide is CC1CN(c2ccc(NC(=O)CSCCC(N)=O)cc2)CC(C)O1.
What is the InChIKey of 3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide?
The InChIKey is LMNRKZHPFTWBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-12-9-20(10-13(2)23-12)15-5-3-14(4-6-15)19-17(22)11-24-8-7-16(18)21/h3-6,12-13H,7-11H2,1-2H3,(H2,18,21)(H,19,22).
What are the key properties of 3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide?
3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide has a molecular weight of 351.47 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 71046184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).