(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

C19H17N3O3S — CID 95056407

IUPAC(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCSc1ccc(-c2noc(CN3C(=O)[C@H](C)Oc4ccccc43)n2)cc1
InChIInChI=1S/C19H17N3O3S/c1-12-19(23)22(15-5-3-4-6-16(15)24-12)11-17-20-18(21-25-17)13-7-9-14(26-2)10-8-13/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyNMZPRBOCAJPFLK-LBPRGKRZSA-N
MW367.43 g/mol
LogP3.77
Rot. Bonds4

About (2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 95056407) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is (2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID95056407
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCSc1ccc(-c2noc(CN3C(=O)[C@H](C)Oc4ccccc43)n2)cc1
InChIInChI=1S/C19H17N3O3S/c1-12-19(23)22(15-5-3-4-6-16(15)24-12)11-17-20-18(21-25-17)13-7-9-14(26-2)10-8-13/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyNMZPRBOCAJPFLK-LBPRGKRZSA-N
XLogP3.77
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101054
4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
CID 53101118
(2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
CID 95082064
4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one
CID 126779987
2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 95921449
4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 30850272
4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 106994088
(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
CID 136741690
3-(4-methylsulfanylphenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 46859002
6-methyl-3-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
CID 95921537
4-[[3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53059223

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (CID 95056407) is (2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is CSc1ccc(-c2noc(CN3C(=O)[C@H](C)Oc4ccccc43)n2)cc1.
What is the InChIKey of (2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is NMZPRBOCAJPFLK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12-19(23)22(15-5-3-4-6-16(15)24-12)11-17-20-18(21-25-17)13-7-9-14(26-2)10-8-13/h3-10,12H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 367.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 95056407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).