[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone

C19H28N2OS — CID 45226774

IUPAC[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)C1CCCN(C2CCN(C)CC2)C1
InChIInChI=1S/C19H28N2OS/c1-20-12-9-16(10-13-20)21-11-5-6-15(14-21)19(22)17-7-3-4-8-18(17)23-2/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3
InChIKeyOXKWGNVKKKORPQ-UHFFFAOYSA-N
MW332.51 g/mol
LogP3.40
Rot. Bonds4

About [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone

[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 45226774) has the molecular formula C19H28N2OS and a molecular weight of 332.51 g/mol. Its IUPAC name is [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID45226774
Molecular FormulaC19H28N2OS
Molecular Weight332.51 g/mol
Exact Mass332.19
IUPAC Name[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)C1CCCN(C2CCN(C)CC2)C1
InChIInChI=1S/C19H28N2OS/c1-20-12-9-16(10-13-20)21-11-5-6-15(14-21)19(22)17-7-3-4-8-18(17)23-2/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3
InChIKeyOXKWGNVKKKORPQ-UHFFFAOYSA-N
XLogP3.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(2-methylsulfanylbenzoyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 25291677
cycloheptyl-(2-methylsulfanylphenyl)methanone
CID 115794815
N-benzyl-3-(2-methylsulfanylbenzoyl)piperidine-1-carboxamide
CID 45183967
(3S)-N-benzyl-3-(2-methylsulfanylbenzoyl)piperidine-1-carboxamide
CID 42363244
cyclopropyl-(2-methylsulfanylphenyl)methanone
CID 24724093
[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 29185356
[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 125170268
[(3S)-1-(furan-3-carbonyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 25368531
[(3S)-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 25449567
(2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone
CID 45200802
2-chloro-N-[(3R)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
CID 30851817
[(3S)-1-cyclobutylpiperidin-3-yl]-naphthalen-1-ylmethanone
CID 42357685

Frequently Asked Questions

What is the IUPAC name of [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone (CID 45226774) is [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)C1CCCN(C2CCN(C)CC2)C1.
What is the InChIKey of [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is OXKWGNVKKKORPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2OS/c1-20-12-9-16(10-13-20)21-11-5-6-15(14-21)19(22)17-7-3-4-8-18(17)23-2/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3.
What are the key properties of [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 332.51 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 45226774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).