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

C15H17N3O2S — CID 7529091

IUPAC6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)CNc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIInChI=1S/C15H17N3O2S/c1-9(2)6-16-15-18-12(8-21-15)10-3-4-13-11(5-10)17-14(19)7-20-13/h3-5,8-9H,6-7H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyXOQSAPZEMYTBRD-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.21
Rot. Bonds4

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

6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 7529091) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID7529091
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)CNc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIInChI=1S/C15H17N3O2S/c1-9(2)6-16-15-18-12(8-21-15)10-3-4-13-11(5-10)17-14(19)7-20-13/h3-5,8-9H,6-7H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyXOQSAPZEMYTBRD-UHFFFAOYSA-N
XLogP3.21
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 20995327
(2S)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 1431353
(2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 1431352
6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2468356
6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2999460
5-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one
CID 9343328
6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
CID 9343342
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 116867442
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine
CID 9420029
ethane;6-[2-(1H-indazol-5-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 143370576

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 7529091) is 6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC(C)CNc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1.
What is the InChIKey of 6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XOQSAPZEMYTBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-9(2)6-16-15-18-12(8-21-15)10-3-4-13-11(5-10)17-14(19)7-20-13/h3-5,8-9H,6-7H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 303.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7529091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).