N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline

C14H17N3O3S — CID 47086209

IUPACN-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccccc1NCc1nc(C2CC2)no1
InChIInChI=1S/C14H17N3O3S/c1-21(18,19)9-11-4-2-3-5-12(11)15-8-13-16-14(17-20-13)10-6-7-10/h2-5,10,15H,6-9H2,1H3
InChIKeyZVMXMLDNMGALNN-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.10
Rot. Bonds6

About N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline

N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline (PubChem CID 47086209) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline
PubChem CID47086209
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccccc1NCc1nc(C2CC2)no1
InChIInChI=1S/C14H17N3O3S/c1-21(18,19)9-11-4-2-3-5-12(11)15-8-13-16-14(17-20-13)10-6-7-10/h2-5,10,15H,6-9H2,1H3
InChIKeyZVMXMLDNMGALNN-UHFFFAOYSA-N
XLogP2.10
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline?
The IUPAC name of N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline (CID 47086209) is N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline.
What is the SMILES notation for N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline?
The canonical SMILES for N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline is CS(=O)(=O)Cc1ccccc1NCc1nc(C2CC2)no1.
What is the InChIKey of N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline?
The InChIKey is ZVMXMLDNMGALNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-21(18,19)9-11-4-2-3-5-12(11)15-8-13-16-14(17-20-13)10-6-7-10/h2-5,10,15H,6-9H2,1H3.
What are the key properties of N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline?
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline has a molecular weight of 307.38 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 47086209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).