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

C17H21N3O4S — CID 162668989

IUPACN-[[(3S,3aS)-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCSCC4)cc3OC[C@@H]12
InChIInChI=1S/C17H21N3O4S/c1-11(21)18-9-16-14-10-23-15-8-12(19-4-6-25-7-5-19)2-3-13(15)20(14)17(22)24-16/h2-3,8,14,16H,4-7,9-10H2,1H3,(H,18,21)/t14-,16-/m0/s1
InChIKeyIFLSGSATMBMWAK-HOCLYGCPSA-N
MW363.44 g/mol
LogP1.46
Rot. Bonds3

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

N-[[(3S,3aS)-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (PubChem CID 162668989) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[[(3S,3aS)-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
PubChem CID162668989
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC NameN-[[(3S,3aS)-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCSCC4)cc3OC[C@@H]12
InChIInChI=1S/C17H21N3O4S/c1-11(21)18-9-16-14-10-23-15-8-12(19-4-6-25-7-5-19)2-3-13(15)20(14)17(22)24-16/h2-3,8,14,16H,4-7,9-10H2,1H3,(H,18,21)/t14-,16-/m0/s1
InChIKeyIFLSGSATMBMWAK-HOCLYGCPSA-N
XLogP1.46
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,3aS)-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (CID 162668989) is N-[[(3S,3aS)-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,3aS)-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,3aS)-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCSCC4)cc3OC[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is IFLSGSATMBMWAK-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-11(21)18-9-16-14-10-23-15-8-12(19-4-6-25-7-5-19)2-3-13(15)20(14)17(22)24-16/h2-3,8,14,16H,4-7,9-10H2,1H3,(H,18,21)/t14-,16-/m0/s1.
What are the key properties of N-[[(3S,3aS)-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
N-[[(3S,3aS)-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide has a molecular weight of 363.44 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is sourced from PubChem (CID 162668989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).