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

C13H14N4O2S — CID 63280742

IUPAC7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCc1ncsc1CNc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C13H14N4O2S/c1-7-12(20-6-16-7)4-15-9-3-10-11(2-8(9)14)19-5-13(18)17-10/h2-3,6,15H,4-5,14H2,1H3,(H,17,18)
InChIKeyMDOKITHQTSUDAV-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.98
Rot. Bonds3

About 7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one

7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 63280742) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID63280742
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCc1ncsc1CNc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C13H14N4O2S/c1-7-12(20-6-16-7)4-15-9-3-10-11(2-8(9)14)19-5-13(18)17-10/h2-3,6,15H,4-5,14H2,1H3,(H,17,18)
InChIKeyMDOKITHQTSUDAV-UHFFFAOYSA-N
XLogP1.98
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114698352
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
CID 64926874
7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
CID 79561041
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one
CID 107316519
ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate
CID 43551157
7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43479162
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one
CID 63294887
5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide
CID 106234227

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one (CID 63280742) is 7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one is Cc1ncsc1CNc1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of 7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is MDOKITHQTSUDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-7-12(20-6-16-7)4-15-9-3-10-11(2-8(9)14)19-5-13(18)17-10/h2-3,6,15H,4-5,14H2,1H3,(H,17,18).
What are the key properties of 7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one?
7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 290.35 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 63280742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).