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

C15H21N3O4S — CID 126780658

IUPACN-butyl-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESCCCCN(Cc1nc(-c2ccoc2)no1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21N3O4S/c1-2-3-6-18(13-5-8-23(19,20)11-13)9-14-16-15(17-22-14)12-4-7-21-10-12/h4,7,10,13H,2-3,5-6,8-9,11H2,1H3
InChIKeyWDIXEXXLCQHOGR-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.12
Rot. Bonds7

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

N-butyl-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine (PubChem CID 126780658) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-butyl-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-butyl-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
PubChem CID126780658
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC NameN-butyl-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESCCCCN(Cc1nc(-c2ccoc2)no1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21N3O4S/c1-2-3-6-18(13-5-8-23(19,20)11-13)9-14-16-15(17-22-14)12-4-7-21-10-12/h4,7,10,13H,2-3,5-6,8-9,11H2,1H3
InChIKeyWDIXEXXLCQHOGR-UHFFFAOYSA-N
XLogP2.12
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine
CID 51941332
(3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine
CID 51941331
N-butyl-1,1-dioxo-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiolan-3-amine
CID 78823744
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide
CID 78823697
(3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine
CID 95173598
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 55390910
(3R)-N-butyl-N-[(2-butyl-1,3-thiazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 95173599
(3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
CID 94458530
N-[(4-methoxyphenyl)methyl]-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 55446360
(3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370039
(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

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-butyl-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine (CID 126780658) is N-butyl-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-butyl-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-butyl-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine is CCCCN(Cc1nc(-c2ccoc2)no1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is WDIXEXXLCQHOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-2-3-6-18(13-5-8-23(19,20)11-13)9-14-16-15(17-22-14)12-4-7-21-10-12/h4,7,10,13H,2-3,5-6,8-9,11H2,1H3.
What are the key properties of N-butyl-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine?
N-butyl-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 339.42 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 126780658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).