N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide

C19H22ClN3O6S — CID 118519612

IUPACN-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide
SMILESO=C(CSCCCl)NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12
InChIInChI=1S/C19H22ClN3O6S/c20-3-6-30-11-17(24)21-8-16-14-9-28-15-7-12(22-4-5-27-10-18(22)25)1-2-13(15)23(14)19(26)29-16/h1-2,7,14,16H,3-6,8-11H2,(H,21,24)/t14-,16-/m0/s1
InChIKeyIMNKRXWVSKBJEF-HOCLYGCPSA-N
MW455.92 g/mol
LogP1.22
Rot. Bonds7

About N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide

N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide (PubChem CID 118519612) has the molecular formula C19H22ClN3O6S and a molecular weight of 455.92 g/mol. Its IUPAC name is N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide
PubChem CID118519612
Molecular FormulaC19H22ClN3O6S
Molecular Weight455.92 g/mol
Exact Mass455.09
IUPAC NameN-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide
SMILESO=C(CSCCCl)NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12
InChIInChI=1S/C19H22ClN3O6S/c20-3-6-30-11-17(24)21-8-16-14-9-28-15-7-12(22-4-5-27-10-18(22)25)1-2-13(15)23(14)19(26)29-16/h1-2,7,14,16H,3-6,8-11H2,(H,21,24)/t14-,16-/m0/s1
InChIKeyIMNKRXWVSKBJEF-HOCLYGCPSA-N
XLogP1.22
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide?
The IUPAC name of N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide (CID 118519612) is N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide.
What is the SMILES notation for N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide?
The canonical SMILES for N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide is O=C(CSCCCl)NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide?
The InChIKey is IMNKRXWVSKBJEF-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H22ClN3O6S/c20-3-6-30-11-17(24)21-8-16-14-9-28-15-7-12(22-4-5-27-10-18(22)25)1-2-13(15)23(14)19(26)29-16/h1-2,7,14,16H,3-6,8-11H2,(H,21,24)/t14-,16-/m0/s1.
What are the key properties of N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide?
N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide has a molecular weight of 455.92 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide is sourced from PubChem (CID 118519612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).