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

C16H17N3O3S — CID 2999460

IUPAC6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(NCC4CCCO4)n3)cc2N1
InChIInChI=1S/C16H17N3O3S/c20-15-8-22-14-4-3-10(6-12(14)18-15)13-9-23-16(19-13)17-7-11-2-1-5-21-11/h3-4,6,9,11H,1-2,5,7-8H2,(H,17,19)(H,18,20)
InChIKeyCPROFIVPCOQXAJ-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.73
Rot. Bonds4

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

6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 2999460) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID2999460
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(NCC4CCCO4)n3)cc2N1
InChIInChI=1S/C16H17N3O3S/c20-15-8-22-14-4-3-10(6-12(14)18-15)13-9-23-16(19-13)17-7-11-2-1-5-21-11/h3-4,6,9,11H,1-2,5,7-8H2,(H,17,19)(H,18,20)
InChIKeyCPROFIVPCOQXAJ-UHFFFAOYSA-N
XLogP2.73
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 7529091
6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2468356
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
3-cyclohexyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995330
6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 35618773
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
(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
3-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 20995327
6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 116867442
2-hydroxy-5-[2-[[(2S)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]benzamide
CID 41156154
5-cyclopropyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide
CID 146021897

Frequently Asked Questions

What is the IUPAC name of 6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 2999460) is 6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3csc(NCC4CCCO4)n3)cc2N1.
What is the InChIKey of 6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CPROFIVPCOQXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-15-8-22-14-4-3-10(6-12(14)18-15)13-9-23-16(19-13)17-7-11-2-1-5-21-11/h3-4,6,9,11H,1-2,5,7-8H2,(H,17,19)(H,18,20).
What are the key properties of 6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 331.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2999460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).