2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one

C19H21NO3S — CID 118788868

IUPAC2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one
SMILESCc1cccc(SC2CCN(C(=O)c3cc(=O)cc(C)o3)CC2)c1
InChIInChI=1S/C19H21NO3S/c1-13-4-3-5-17(10-13)24-16-6-8-20(9-7-16)19(22)18-12-15(21)11-14(2)23-18/h3-5,10-12,16H,6-9H2,1-2H3
InChIKeyRUZJKKIOMCUKGD-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.65
Rot. Bonds3

About 2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one

2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one (PubChem CID 118788868) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one.

Molecular Properties

Compound Name2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one
PubChem CID118788868
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one
SMILESCc1cccc(SC2CCN(C(=O)c3cc(=O)cc(C)o3)CC2)c1
InChIInChI=1S/C19H21NO3S/c1-13-4-3-5-17(10-13)24-16-6-8-20(9-7-16)19(22)18-12-15(21)11-14(2)23-18/h3-5,10-12,16H,6-9H2,1-2H3
InChIKeyRUZJKKIOMCUKGD-UHFFFAOYSA-N
XLogP3.65
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one
CID 99994685
1-methyl-4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]imidazolidin-2-one
CID 70716112
4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid
CID 77096850
[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 70776396
1-methyl-4-(3-methylphenyl)sulfanylpiperidine
CID 142206872
1H-indazol-3-yl-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]methanone
CID 70771975
6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 74244352
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(3-methylphenyl)sulfanylpiperidine-1-carboxamide
CID 119063341
(3-fluoroimidazo[1,2-a]pyridin-2-yl)-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]methanone
CID 72904763
4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 70745652
1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 118787851
2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one
CID 118780734

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one?
The IUPAC name of 2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one (CID 118788868) is 2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one.
What is the SMILES notation for 2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one?
The canonical SMILES for 2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one is Cc1cccc(SC2CCN(C(=O)c3cc(=O)cc(C)o3)CC2)c1.
What is the InChIKey of 2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one?
The InChIKey is RUZJKKIOMCUKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-4-3-5-17(10-13)24-16-6-8-20(9-7-16)19(22)18-12-15(21)11-14(2)23-18/h3-5,10-12,16H,6-9H2,1-2H3.
What are the key properties of 2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one?
2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one has a molecular weight of 343.45 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one is sourced from PubChem (CID 118788868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).