[4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine

C13H21N3O2S2 — CID 114598405

IUPAC[4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine
SMILESCSC1(CN)CCN(c2ncccc2S(C)(=O)=O)CC1
InChIInChI=1S/C13H21N3O2S2/c1-19-13(10-14)5-8-16(9-6-13)12-11(20(2,17)18)4-3-7-15-12/h3-4,7H,5-6,8-10,14H2,1-2H3
InChIKeyRXBOIHKXMHFOFS-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.15
Rot. Bonds4

About [4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine

[4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine (PubChem CID 114598405) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is [4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine
PubChem CID114598405
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name[4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine
SMILESCSC1(CN)CCN(c2ncccc2S(C)(=O)=O)CC1
InChIInChI=1S/C13H21N3O2S2/c1-19-13(10-14)5-8-16(9-6-13)12-11(20(2,17)18)4-3-7-15-12/h3-4,7H,5-6,8-10,14H2,1-2H3
InChIKeyRXBOIHKXMHFOFS-UHFFFAOYSA-N
XLogP1.15
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine?
The IUPAC name of [4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine (CID 114598405) is [4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine.
What is the SMILES notation for [4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine?
The canonical SMILES for [4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine is CSC1(CN)CCN(c2ncccc2S(C)(=O)=O)CC1.
What is the InChIKey of [4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine?
The InChIKey is RXBOIHKXMHFOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-19-13(10-14)5-8-16(9-6-13)12-11(20(2,17)18)4-3-7-15-12/h3-4,7H,5-6,8-10,14H2,1-2H3.
What are the key properties of [4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine?
[4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine has a molecular weight of 315.46 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine is sourced from PubChem (CID 114598405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).