6-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one

C14H15N3O2S — CID 103278169

IUPAC6-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cnc(CNCc2ccc3c(c2)NC(=O)CO3)s1
InChIInChI=1S/C14H15N3O2S/c1-9-5-16-14(20-9)7-15-6-10-2-3-12-11(4-10)17-13(18)8-19-12/h2-5,15H,6-8H2,1H3,(H,17,18)
InChIKeyNDWJNRQWQYJYES-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.07
Rot. Bonds4

About 6-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one

6-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103278169) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 6-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103278169
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name6-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cnc(CNCc2ccc3c(c2)NC(=O)CO3)s1
InChIInChI=1S/C14H15N3O2S/c1-9-5-16-14(20-9)7-15-6-10-2-3-12-11(4-10)17-13(18)8-19-12/h2-5,15H,6-8H2,1H3,(H,17,18)
InChIKeyNDWJNRQWQYJYES-UHFFFAOYSA-N
XLogP2.07
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700600
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075246
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592
6-[(cyclohexylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 66716661
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075782
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
CID 106333609
N-ethyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]acetamide
CID 103075401

Frequently Asked Questions

What is the IUPAC name of 6-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one (CID 103278169) is 6-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one is Cc1cnc(CNCc2ccc3c(c2)NC(=O)CO3)s1.
What is the InChIKey of 6-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NDWJNRQWQYJYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9-5-16-14(20-9)7-15-6-10-2-3-12-11(4-10)17-13(18)8-19-12/h2-5,15H,6-8H2,1H3,(H,17,18).
What are the key properties of 6-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 289.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103278169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).