(2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone

C14H19NOS — CID 107031487

IUPAC(2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone
SMILESCC1CCC(C)N(C(=O)c2ccccc2S)C1
InChIInChI=1S/C14H19NOS/c1-10-7-8-11(2)15(9-10)14(16)12-5-3-4-6-13(12)17/h3-6,10-11,17H,7-9H2,1-2H3
InChIKeyIZIZEMXYLPUXOC-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.24
Rot. Bonds1

About (2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone

(2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone (PubChem CID 107031487) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is (2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone
PubChem CID107031487
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name(2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone
SMILESCC1CCC(C)N(C(=O)c2ccccc2S)C1
InChIInChI=1S/C14H19NOS/c1-10-7-8-11(2)15(9-10)14(16)12-5-3-4-6-13(12)17/h3-6,10-11,17H,7-9H2,1-2H3
InChIKeyIZIZEMXYLPUXOC-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[amino-[2-[(2R)-2,5-dimethylpiperidine-1-carbonyl]phenyl]methylidene]acetamide
CID 144616248
(2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone
CID 107031486
(2,6-dichloro-3-pyridinyl)-(2,5-dimethylpiperidin-1-yl)methanone
CID 103714430
(2,5-dimethylpiperidin-1-yl)-(2-hydroxy-5-iodophenyl)methanone
CID 103524349
(5-bromo-2-iodophenyl)-(2,5-dimethylpiperidin-1-yl)methanone
CID 103713351
6-methyl-1-(2-methyl-5-sulfanylbenzoyl)piperidine-3-carboxamide
CID 107026180
(2-bromophenyl)-(5-ethyl-2-methylpiperidin-1-yl)methanone
CID 112734433
1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
CID 10422982
(5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone
CID 120634133
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-sulfanylphenyl)methanone
CID 107026884
(2,5-dimethylpiperidin-1-yl)-[3-(ethylamino)-4-pyridinyl]methanone
CID 105070518
(6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane
CID 145069806

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone?
The IUPAC name of (2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone (CID 107031487) is (2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone.
What is the SMILES notation for (2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone?
The canonical SMILES for (2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone is CC1CCC(C)N(C(=O)c2ccccc2S)C1.
What is the InChIKey of (2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone?
The InChIKey is IZIZEMXYLPUXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-10-7-8-11(2)15(9-10)14(16)12-5-3-4-6-13(12)17/h3-6,10-11,17H,7-9H2,1-2H3.
What are the key properties of (2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone?
(2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone has a molecular weight of 249.38 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpiperidin-1-yl)-(2-sulfanylphenyl)methanone is sourced from PubChem (CID 107031487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).