N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide

C19H25ClN2O5S — CID 3846118

IUPACN-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide
SMILESCC(=O)NCSCCC(=O)N1CCOC(COc2ccc(Cl)cc2C(C)=O)C1
InChIInChI=1S/C19H25ClN2O5S/c1-13(23)17-9-15(20)3-4-18(17)27-11-16-10-22(6-7-26-16)19(25)5-8-28-12-21-14(2)24/h3-4,9,16H,5-8,10-12H2,1-2H3,(H,21,24)
InChIKeyDVPOYULSONLWTE-UHFFFAOYSA-N
MW428.94 g/mol
LogP2.37
Rot. Bonds9

About N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide

N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide (PubChem CID 3846118) has the molecular formula C19H25ClN2O5S and a molecular weight of 428.94 g/mol. Its IUPAC name is N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide.

Molecular Properties

Compound NameN-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide
PubChem CID3846118
Molecular FormulaC19H25ClN2O5S
Molecular Weight428.94 g/mol
Exact Mass428.12
IUPAC NameN-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide
SMILESCC(=O)NCSCCC(=O)N1CCOC(COc2ccc(Cl)cc2C(C)=O)C1
InChIInChI=1S/C19H25ClN2O5S/c1-13(23)17-9-15(20)3-4-18(17)27-11-16-10-22(6-7-26-16)19(25)5-8-28-12-21-14(2)24/h3-4,9,16H,5-8,10-12H2,1-2H3,(H,21,24)
InChIKeyDVPOYULSONLWTE-UHFFFAOYSA-N
XLogP2.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethanone
CID 79171911
1-[2-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
CID 3865987
4-[2-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
CID 74228135
5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide
CID 3528098
3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 3857598
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one
CID 3758604
1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone
CID 3778258
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-4-(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 74228782
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-2-(4-methylphenyl)sulfonylethanone
CID 5154703
1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
CID 3355202
2-(4-chlorophenoxy)-1-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 46041076
4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one
CID 3871460

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide?
The IUPAC name of N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide (CID 3846118) is N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide.
What is the SMILES notation for N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide?
The canonical SMILES for N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide is CC(=O)NCSCCC(=O)N1CCOC(COc2ccc(Cl)cc2C(C)=O)C1.
What is the InChIKey of N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide?
The InChIKey is DVPOYULSONLWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O5S/c1-13(23)17-9-15(20)3-4-18(17)27-11-16-10-22(6-7-26-16)19(25)5-8-28-12-21-14(2)24/h3-4,9,16H,5-8,10-12H2,1-2H3,(H,21,24).
What are the key properties of N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide?
N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide has a molecular weight of 428.94 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide is sourced from PubChem (CID 3846118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).