methyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate

C16H22N4O4S — CID 73329584

IUPACmethyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate
SMILESCCC(SC1NC(=O)C(NC(=O)c2ccccc2)C(N)N1)C(=O)OC
InChIInChI=1S/C16H22N4O4S/c1-3-10(15(23)24-2)25-16-19-12(17)11(14(22)20-16)18-13(21)9-7-5-4-6-8-9/h4-8,10-12,16,19H,3,17H2,1-2H3,(H,18,21)(H,20,22)
InChIKeyAZRIUMBSNKPMHK-UHFFFAOYSA-N
MW366.44 g/mol
LogP-0.24
Rot. Bonds6

About methyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate

methyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate (PubChem CID 73329584) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate
PubChem CID73329584
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Namemethyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate
SMILESCCC(SC1NC(=O)C(NC(=O)c2ccccc2)C(N)N1)C(=O)OC
InChIInChI=1S/C16H22N4O4S/c1-3-10(15(23)24-2)25-16-19-12(17)11(14(22)20-16)18-13(21)9-7-5-4-6-8-9/h4-8,10-12,16,19H,3,17H2,1-2H3,(H,18,21)(H,20,22)
InChIKeyAZRIUMBSNKPMHK-UHFFFAOYSA-N
XLogP-0.24
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate?
The IUPAC name of methyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate (CID 73329584) is methyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate is CCC(SC1NC(=O)C(NC(=O)c2ccccc2)C(N)N1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate?
The InChIKey is AZRIUMBSNKPMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-3-10(15(23)24-2)25-16-19-12(17)11(14(22)20-16)18-13(21)9-7-5-4-6-8-9/h4-8,10-12,16,19H,3,17H2,1-2H3,(H,18,21)(H,20,22).
What are the key properties of methyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate?
methyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate has a molecular weight of 366.44 g/mol, XLogP of -0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 73329584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).