4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline

C14H14N4OS — CID 62798238

IUPAC4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1nc(Cc2noc(Cc3ccc(N)cc3)n2)cs1
InChIInChI=1S/C14H14N4OS/c1-9-16-12(8-20-9)7-13-17-14(19-18-13)6-10-2-4-11(15)5-3-10/h2-5,8H,6-7,15H2,1H3
InChIKeyLDWGHNQWNAUNHO-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.60
Rot. Bonds4

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

4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 62798238) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID62798238
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1nc(Cc2noc(Cc3ccc(N)cc3)n2)cs1
InChIInChI=1S/C14H14N4OS/c1-9-16-12(8-20-9)7-13-17-14(19-18-13)6-10-2-4-11(15)5-3-10/h2-5,8H,6-7,15H2,1H3
InChIKeyLDWGHNQWNAUNHO-UHFFFAOYSA-N
XLogP2.60
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 62798238) is 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is Cc1nc(Cc2noc(Cc3ccc(N)cc3)n2)cs1.
What is the InChIKey of 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is LDWGHNQWNAUNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-9-16-12(8-20-9)7-13-17-14(19-18-13)6-10-2-4-11(15)5-3-10/h2-5,8H,6-7,15H2,1H3.
What are the key properties of 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 286.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 62798238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).