3-[4-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)piperidin-1-yl]sulfanyl-1,2-dihydropyridine

C16H25N3S — CID 170107744

IUPAC3-[4-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)piperidin-1-yl]sulfanyl-1,2-dihydropyridine
SMILESCC1C=CN(C2CCN(SC3=CC=CNC3)CC2)CC1
InChIInChI=1S/C16H25N3S/c1-14-4-9-18(10-5-14)15-6-11-19(12-7-15)20-16-3-2-8-17-13-16/h2-4,8-9,14-15,17H,5-7,10-13H2,1H3
InChIKeyGJLARWYSPUJJTC-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.96
Rot. Bonds3

About 3-[4-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)piperidin-1-yl]sulfanyl-1,2-dihydropyridine

3-[4-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)piperidin-1-yl]sulfanyl-1,2-dihydropyridine (PubChem CID 170107744) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 3-[4-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)piperidin-1-yl]sulfanyl-1,2-dihydropyridine.

Molecular Properties

Compound Name3-[4-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)piperidin-1-yl]sulfanyl-1,2-dihydropyridine
PubChem CID170107744
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name3-[4-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)piperidin-1-yl]sulfanyl-1,2-dihydropyridine
SMILESCC1C=CN(C2CCN(SC3=CC=CNC3)CC2)CC1
InChIInChI=1S/C16H25N3S/c1-14-4-9-18(10-5-14)15-6-11-19(12-7-15)20-16-3-2-8-17-13-16/h2-4,8-9,14-15,17H,5-7,10-13H2,1H3
InChIKeyGJLARWYSPUJJTC-UHFFFAOYSA-N
XLogP2.96
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
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 3-[4-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)piperidin-1-yl]sulfanyl-1,2-dihydropyridine?
The IUPAC name of 3-[4-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)piperidin-1-yl]sulfanyl-1,2-dihydropyridine (CID 170107744) is 3-[4-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)piperidin-1-yl]sulfanyl-1,2-dihydropyridine.
What is the SMILES notation for 3-[4-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)piperidin-1-yl]sulfanyl-1,2-dihydropyridine?
The canonical SMILES for 3-[4-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)piperidin-1-yl]sulfanyl-1,2-dihydropyridine is CC1C=CN(C2CCN(SC3=CC=CNC3)CC2)CC1.
What is the InChIKey of 3-[4-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)piperidin-1-yl]sulfanyl-1,2-dihydropyridine?
The InChIKey is GJLARWYSPUJJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-14-4-9-18(10-5-14)15-6-11-19(12-7-15)20-16-3-2-8-17-13-16/h2-4,8-9,14-15,17H,5-7,10-13H2,1H3.
What are the key properties of 3-[4-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)piperidin-1-yl]sulfanyl-1,2-dihydropyridine?
3-[4-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)piperidin-1-yl]sulfanyl-1,2-dihydropyridine has a molecular weight of 291.46 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)piperidin-1-yl]sulfanyl-1,2-dihydropyridine is sourced from PubChem (CID 170107744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).