4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine

C15H17N3OS — CID 79215857

IUPAC4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine
SMILESCc1ccc(SCc2noc(C3C=CC(N)C3)n2)cc1
InChIInChI=1S/C15H17N3OS/c1-10-2-6-13(7-3-10)20-9-14-17-15(19-18-14)11-4-5-12(16)8-11/h2-7,11-12H,8-9,16H2,1H3
InChIKeyKXPAUIFPCPGMSE-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.04
Rot. Bonds4

About 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine

4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine (PubChem CID 79215857) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine.

Molecular Properties

Compound Name4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine
PubChem CID79215857
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine
SMILESCc1ccc(SCc2noc(C3C=CC(N)C3)n2)cc1
InChIInChI=1S/C15H17N3OS/c1-10-2-6-13(7-3-10)20-9-14-17-15(19-18-14)11-4-5-12(16)8-11/h2-7,11-12H,8-9,16H2,1H3
InChIKeyKXPAUIFPCPGMSE-UHFFFAOYSA-N
XLogP3.04
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine?
The IUPAC name of 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine (CID 79215857) is 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine.
What is the SMILES notation for 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine?
The canonical SMILES for 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine is Cc1ccc(SCc2noc(C3C=CC(N)C3)n2)cc1.
What is the InChIKey of 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine?
The InChIKey is KXPAUIFPCPGMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-10-2-6-13(7-3-10)20-9-14-17-15(19-18-14)11-4-5-12(16)8-11/h2-7,11-12H,8-9,16H2,1H3.
What are the key properties of 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine?
4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine has a molecular weight of 287.39 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine is sourced from PubChem (CID 79215857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).