N-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine

C16H24N2OS — CID 155709371

IUPACN-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine
SMILESCc1ccc(C2CCNCC2)c(CSNC2COC2)c1
InChIInChI=1S/C16H24N2OS/c1-12-2-3-16(13-4-6-17-7-5-13)14(8-12)11-20-18-15-9-19-10-15/h2-3,8,13,15,17-18H,4-7,9-11H2,1H3
InChIKeyJBTUVBPCJKFTSG-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.60
Rot. Bonds5

About N-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine

N-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine (PubChem CID 155709371) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is N-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine.

Molecular Properties

Compound NameN-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine
PubChem CID155709371
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC NameN-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine
SMILESCc1ccc(C2CCNCC2)c(CSNC2COC2)c1
InChIInChI=1S/C16H24N2OS/c1-12-2-3-16(13-4-6-17-7-5-13)14(8-12)11-20-18-15-9-19-10-15/h2-3,8,13,15,17-18H,4-7,9-11H2,1H3
InChIKeyJBTUVBPCJKFTSG-UHFFFAOYSA-N
XLogP2.60
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine?
The IUPAC name of N-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine (CID 155709371) is N-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine.
What is the SMILES notation for N-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine?
The canonical SMILES for N-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine is Cc1ccc(C2CCNCC2)c(CSNC2COC2)c1.
What is the InChIKey of N-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine?
The InChIKey is JBTUVBPCJKFTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-12-2-3-16(13-4-6-17-7-5-13)14(8-12)11-20-18-15-9-19-10-15/h2-3,8,13,15,17-18H,4-7,9-11H2,1H3.
What are the key properties of N-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine?
N-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine has a molecular weight of 292.45 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine is sourced from PubChem (CID 155709371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).