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

C22H23N5O3S — CID 42989241

IUPAC6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
SMILESCCCCc1ccc(-n2nnnc2SC(C)C(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C22H23N5O3S/c1-3-4-5-15-6-9-17(10-7-15)27-22(24-25-26-27)31-14(2)21(29)16-8-11-19-18(12-16)23-20(28)13-30-19/h6-12,14H,3-5,13H2,1-2H3,(H,23,28)
InChIKeyZJOBEMCTBSAGGX-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.70
Rot. Bonds8

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

6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 42989241) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID42989241
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
SMILESCCCCc1ccc(-n2nnnc2SC(C)C(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C22H23N5O3S/c1-3-4-5-15-6-9-17(10-7-15)27-22(24-25-26-27)31-14(2)21(29)16-8-11-19-18(12-16)23-20(28)13-30-19/h6-12,14H,3-5,13H2,1-2H3,(H,23,28)
InChIKeyZJOBEMCTBSAGGX-UHFFFAOYSA-N
XLogP3.70
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 46593934
6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 42954069
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-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 154863381
(2R)-1-(4-ethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 9407742
6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 55477110
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 46618453
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
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
N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763786
(2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
CID 7455452

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one (CID 42989241) is 6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one is CCCCc1ccc(-n2nnnc2SC(C)C(=O)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of 6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZJOBEMCTBSAGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-3-4-5-15-6-9-17(10-7-15)27-22(24-25-26-27)31-14(2)21(29)16-8-11-19-18(12-16)23-20(28)13-30-19/h6-12,14H,3-5,13H2,1-2H3,(H,23,28).
What are the key properties of 6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 437.53 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 42989241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).