[4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine

C14H14N4OS2 — CID 66380339

IUPAC[4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
SMILESCc1ccc(SCc2noc(-c3csc(CN)n3)n2)cc1
InChIInChI=1S/C14H14N4OS2/c1-9-2-4-10(5-3-9)20-8-12-17-14(19-18-12)11-7-21-13(6-15)16-11/h2-5,7H,6,8,15H2,1H3
InChIKeyMPIJIHYULWNMCJ-UHFFFAOYSA-N
MW318.43 g/mol
LogP3.25
Rot. Bonds5

About [4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine

[4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine (PubChem CID 66380339) has the molecular formula C14H14N4OS2 and a molecular weight of 318.43 g/mol. Its IUPAC name is [4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
PubChem CID66380339
Molecular FormulaC14H14N4OS2
Molecular Weight318.43 g/mol
Exact Mass318.06
IUPAC Name[4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
SMILESCc1ccc(SCc2noc(-c3csc(CN)n3)n2)cc1
InChIInChI=1S/C14H14N4OS2/c1-9-2-4-10(5-3-9)20-8-12-17-14(19-18-12)11-7-21-13(6-15)16-11/h2-5,7H,6,8,15H2,1H3
InChIKeyMPIJIHYULWNMCJ-UHFFFAOYSA-N
XLogP3.25
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine (CID 66380339) is [4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine is Cc1ccc(SCc2noc(-c3csc(CN)n3)n2)cc1.
What is the InChIKey of [4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine?
The InChIKey is MPIJIHYULWNMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS2/c1-9-2-4-10(5-3-9)20-8-12-17-14(19-18-12)11-7-21-13(6-15)16-11/h2-5,7H,6,8,15H2,1H3.
What are the key properties of [4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine?
[4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine has a molecular weight of 318.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 66380339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).