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

C17H21N3O3S — CID 94458530

IUPAC(3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CC[C@@H](N(Cc2ccccc2)Cc2nc(C3CC3)no2)C1
InChIInChI=1S/C17H21N3O3S/c21-24(22)9-8-15(12-24)20(10-13-4-2-1-3-5-13)11-16-18-17(19-23-16)14-6-7-14/h1-5,14-15H,6-12H2/t15-/m1/s1
InChIKeyARXDZSCFTIVDIN-OAHLLOKOSA-N
MW347.44 g/mol
LogP2.14
Rot. Bonds6

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

(3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 94458530) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID94458530
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CC[C@@H](N(Cc2ccccc2)Cc2nc(C3CC3)no2)C1
InChIInChI=1S/C17H21N3O3S/c21-24(22)9-8-15(12-24)20(10-13-4-2-1-3-5-13)11-16-18-17(19-23-16)14-6-7-14/h1-5,14-15H,6-12H2/t15-/m1/s1
InChIKeyARXDZSCFTIVDIN-OAHLLOKOSA-N
XLogP2.14
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3R)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 36722761
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-phenylmethanamine
CID 25453292
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
N-[(4-methoxyphenyl)methyl]-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 55446360
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-[(4-propan-2-ylphenyl)methyl]cyclopropanamine
CID 86923328
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 115337494
(3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 125179031
5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine
CID 99942006
(3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine
CID 95628081
N'-benzyl-N'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]propane-1,3-diamine
CID 107367593
(3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine
CID 35032438

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine (CID 94458530) is (3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CC[C@@H](N(Cc2ccccc2)Cc2nc(C3CC3)no2)C1.
What is the InChIKey of (3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is ARXDZSCFTIVDIN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-24(22)9-8-15(12-24)20(10-13-4-2-1-3-5-13)11-16-18-17(19-23-16)14-6-7-14/h1-5,14-15H,6-12H2/t15-/m1/s1.
What are the key properties of (3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine?
(3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 347.44 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 94458530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).