N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine

C19H19N3O4S — CID 99809978

IUPACN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine
SMILESO=S1(=O)CC[C@H](CNc2nc(-c3cccc(Oc4ccccc4)c3)no2)C1
InChIInChI=1S/C19H19N3O4S/c23-27(24)10-9-14(13-27)12-20-19-21-18(22-26-19)15-5-4-8-17(11-15)25-16-6-2-1-3-7-16/h1-8,11,14H,9-10,12-13H2,(H,20,21,22)/t14-/m1/s1
InChIKeyTVSZKSPNDUPRQU-CQSZACIVSA-N
MW385.44 g/mol
LogP3.38
Rot. Bonds6

About N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine (PubChem CID 99809978) has the molecular formula C19H19N3O4S and a molecular weight of 385.44 g/mol. Its IUPAC name is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine
PubChem CID99809978
Molecular FormulaC19H19N3O4S
Molecular Weight385.44 g/mol
Exact Mass385.11
IUPAC NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine
SMILESO=S1(=O)CC[C@H](CNc2nc(-c3cccc(Oc4ccccc4)c3)no2)C1
InChIInChI=1S/C19H19N3O4S/c23-27(24)10-9-14(13-27)12-20-19-21-18(22-26-19)15-5-4-8-17(11-15)25-16-6-2-1-3-7-16/h1-8,11,14H,9-10,12-13H2,(H,20,21,22)/t14-/m1/s1
InChIKeyTVSZKSPNDUPRQU-CQSZACIVSA-N
XLogP3.38
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine with MolForge

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Related Compounds

N-[2-[3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]acetamide
CID 167750655
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide
CID 8938684
5-(2-methylcyclopropyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole
CID 139000879
2-[3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008142
2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine
CID 58299083
2-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155050379
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 60683350
2-[3-[[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]methyl]phenoxy]acetic acid
CID 167809685
3-(3-methoxyphenyl)-N-(3-methylbutyl)-1,2,4-oxadiazol-5-amine
CID 46342240
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine
CID 45214315
N-cycloheptyl-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 46342228
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide
CID 8939941

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine (CID 99809978) is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine is O=S1(=O)CC[C@H](CNc2nc(-c3cccc(Oc4ccccc4)c3)no2)C1.
What is the InChIKey of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is TVSZKSPNDUPRQU-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19N3O4S/c23-27(24)10-9-14(13-27)12-20-19-21-18(22-26-19)15-5-4-8-17(11-15)25-16-6-2-1-3-7-16/h1-8,11,14H,9-10,12-13H2,(H,20,21,22)/t14-/m1/s1.
What are the key properties of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine?
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 385.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 99809978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).