6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one

C20H25N3O3S — CID 46593934

IUPAC6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
SMILESCCCCn1c(SC(C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc(C)c1C
InChIInChI=1S/C20H25N3O3S/c1-5-6-9-23-13(3)12(2)21-20(23)27-14(4)19(25)15-7-8-17-16(10-15)22-18(24)11-26-17/h7-8,10,14H,5-6,9,11H2,1-4H3,(H,22,24)
InChIKeyYADUKXLOSSETDB-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.99
Rot. Bonds7

About 6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one

6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 46593934) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID46593934
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
SMILESCCCCn1c(SC(C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc(C)c1C
InChIInChI=1S/C20H25N3O3S/c1-5-6-9-23-13(3)12(2)21-20(23)27-14(4)19(25)15-7-8-17-16(10-15)22-18(24)11-26-17/h7-8,10,14H,5-6,9,11H2,1-4H3,(H,22,24)
InChIKeyYADUKXLOSSETDB-UHFFFAOYSA-N
XLogP3.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 42954069
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one
CID 55590413
6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 42989241
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-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 25493242
6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 27261162
6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 55463317
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-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 55477110
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-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 46822964
6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 25345205

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one (CID 46593934) is 6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one is CCCCn1c(SC(C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc(C)c1C.
What is the InChIKey of 6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YADUKXLOSSETDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-5-6-9-23-13(3)12(2)21-20(23)27-14(4)19(25)15-7-8-17-16(10-15)22-18(24)11-26-17/h7-8,10,14H,5-6,9,11H2,1-4H3,(H,22,24).
What are the key properties of 6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 387.51 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 46593934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).