6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one

C17H19N3O3S — CID 42954069

IUPAC6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
SMILESCCCn1ccnc1SC(C)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H19N3O3S/c1-3-7-20-8-6-18-17(20)24-11(2)16(22)12-4-5-14-13(9-12)19-15(21)10-23-14/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,19,21)
InChIKeyYAMKWYCMLADJFX-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.99
Rot. Bonds6

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

6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 42954069) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID42954069
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
SMILESCCCn1ccnc1SC(C)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H19N3O3S/c1-3-7-20-8-6-18-17(20)24-11(2)16(22)12-4-5-14-13(9-12)19-15(21)10-23-14/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,19,21)
InChIKeyYAMKWYCMLADJFX-UHFFFAOYSA-N
XLogP2.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 46593934
6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 95271772
6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 42989241
6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 25492538
6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 25493242
6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 55477110
6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 25345205
6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 154863381
6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 82482866
6-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 46822964
6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
CID 116923075
6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 55463317

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one (CID 42954069) is 6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one is CCCn1ccnc1SC(C)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YAMKWYCMLADJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-3-7-20-8-6-18-17(20)24-11(2)16(22)12-4-5-14-13(9-12)19-15(21)10-23-14/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,19,21).
What are the key properties of 6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 345.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 42954069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).