4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine

C12H13N3OS — CID 117216388

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine
SMILESNc1sncc1CN1CCOc2ccccc21
InChIInChI=1S/C12H13N3OS/c13-12-9(7-14-17-12)8-15-5-6-16-11-4-2-1-3-10(11)15/h1-4,7H,5-6,8,13H2
InChIKeyTXCYIRAURQKOCC-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.12
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine

4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine (PubChem CID 117216388) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine
PubChem CID117216388
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine
SMILESNc1sncc1CN1CCOc2ccccc21
InChIInChI=1S/C12H13N3OS/c13-12-9(7-14-17-12)8-15-5-6-16-11-4-2-1-3-10(11)15/h1-4,7H,5-6,8,13H2
InChIKeyTXCYIRAURQKOCC-UHFFFAOYSA-N
XLogP2.12
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine (CID 117216388) is 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine is Nc1sncc1CN1CCOc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine?
The InChIKey is TXCYIRAURQKOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c13-12-9(7-14-17-12)8-15-5-6-16-11-4-2-1-3-10(11)15/h1-4,7H,5-6,8,13H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine?
4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine has a molecular weight of 247.32 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine is sourced from PubChem (CID 117216388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).