1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine

C18H28N2OS — CID 146666972

IUPAC1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine
SMILESCOc1cccc(SN2CCC(N3CCC(C)CC3)CC2)c1
InChIInChI=1S/C18H28N2OS/c1-15-6-10-19(11-7-15)16-8-12-20(13-9-16)22-18-5-3-4-17(14-18)21-2/h3-5,14-16H,6-13H2,1-2H3
InChIKeyANCMWZLLHCBODB-UHFFFAOYSA-N
MW320.50 g/mol
LogP3.90
Rot. Bonds4

About 1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine

1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine (PubChem CID 146666972) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine
PubChem CID146666972
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine
SMILESCOc1cccc(SN2CCC(N3CCC(C)CC3)CC2)c1
InChIInChI=1S/C18H28N2OS/c1-15-6-10-19(11-7-15)16-8-12-20(13-9-16)22-18-5-3-4-17(14-18)21-2/h3-5,14-16H,6-13H2,1-2H3
InChIKeyANCMWZLLHCBODB-UHFFFAOYSA-N
XLogP3.90
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
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 1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine?
The IUPAC name of 1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine (CID 146666972) is 1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine.
What is the SMILES notation for 1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine?
The canonical SMILES for 1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine is COc1cccc(SN2CCC(N3CCC(C)CC3)CC2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine?
The InChIKey is ANCMWZLLHCBODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-15-6-10-19(11-7-15)16-8-12-20(13-9-16)22-18-5-3-4-17(14-18)21-2/h3-5,14-16H,6-13H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine?
1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine has a molecular weight of 320.50 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine is sourced from PubChem (CID 146666972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).