4-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C13H14N4O2S — CID 164622794

IUPAC4-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(Cc2csc(N)n2)c2ccccc2O1
InChIInChI=1S/C13H14N4O2S/c14-12(18)11-6-17(5-8-7-20-13(15)16-8)9-3-1-2-4-10(9)19-11/h1-4,7,11H,5-6H2,(H2,14,18)(H2,15,16)
InChIKeyOKGXXBMWIAQYLH-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.98
Rot. Bonds3

About 4-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 164622794) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID164622794
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name4-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(Cc2csc(N)n2)c2ccccc2O1
InChIInChI=1S/C13H14N4O2S/c14-12(18)11-6-17(5-8-7-20-13(15)16-8)9-3-1-2-4-10(9)19-11/h1-4,7,11H,5-6H2,(H2,14,18)(H2,15,16)
InChIKeyOKGXXBMWIAQYLH-UHFFFAOYSA-N
XLogP0.98
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 164622794) is 4-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)C1CN(Cc2csc(N)n2)c2ccccc2O1.
What is the InChIKey of 4-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OKGXXBMWIAQYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c14-12(18)11-6-17(5-8-7-20-13(15)16-8)9-3-1-2-4-10(9)19-11/h1-4,7,11H,5-6H2,(H2,14,18)(H2,15,16).
What are the key properties of 4-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 290.35 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 164622794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).