2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C13H15N5O2S — CID 82345549

IUPAC2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CN2CCOc3cccc(N)c32)s1
InChIInChI=1S/C13H15N5O2S/c1-8-16-17-13(21-8)15-11(19)7-18-5-6-20-10-4-2-3-9(14)12(10)18/h2-4H,5-7,14H2,1H3,(H,15,17,19)
InChIKeyIAMLFZPNZJBDCR-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.27
Rot. Bonds3

About 2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 82345549) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID82345549
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CN2CCOc3cccc(N)c32)s1
InChIInChI=1S/C13H15N5O2S/c1-8-16-17-13(21-8)15-11(19)7-18-5-6-20-10-4-2-3-9(14)12(10)18/h2-4H,5-7,14H2,1H3,(H,15,17,19)
InChIKeyIAMLFZPNZJBDCR-UHFFFAOYSA-N
XLogP1.27
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 82345549) is 2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(NC(=O)CN2CCOc3cccc(N)c32)s1.
What is the InChIKey of 2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is IAMLFZPNZJBDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-8-16-17-13(21-8)15-11(19)7-18-5-6-20-10-4-2-3-9(14)12(10)18/h2-4H,5-7,14H2,1H3,(H,15,17,19).
What are the key properties of 2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 305.36 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 82345549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).