4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one

C14H15N3O3S — CID 166270660

IUPAC4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one
SMILESCc1sc(=O)[nH]c1C(=O)N1CCOc2cc(CN)ccc21
InChIInChI=1S/C14H15N3O3S/c1-8-12(16-14(19)21-8)13(18)17-4-5-20-11-6-9(7-15)2-3-10(11)17/h2-3,6H,4-5,7,15H2,1H3,(H,16,19)
InChIKeyFJICHSONXIXSOJ-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.24
Rot. Bonds2

About 4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one

4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one (PubChem CID 166270660) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one
PubChem CID166270660
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one
SMILESCc1sc(=O)[nH]c1C(=O)N1CCOc2cc(CN)ccc21
InChIInChI=1S/C14H15N3O3S/c1-8-12(16-14(19)21-8)13(18)17-4-5-20-11-6-9(7-15)2-3-10(11)17/h2-3,6H,4-5,7,15H2,1H3,(H,16,19)
InChIKeyFJICHSONXIXSOJ-UHFFFAOYSA-N
XLogP1.24
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one (CID 166270660) is 4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one is Cc1sc(=O)[nH]c1C(=O)N1CCOc2cc(CN)ccc21.
What is the InChIKey of 4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one?
The InChIKey is FJICHSONXIXSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-8-12(16-14(19)21-8)13(18)17-4-5-20-11-6-9(7-15)2-3-10(11)17/h2-3,6H,4-5,7,15H2,1H3,(H,16,19).
What are the key properties of 4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one?
4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one has a molecular weight of 305.36 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one is sourced from PubChem (CID 166270660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).