[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone

C20H27N3OS — CID 70776396

IUPAC[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCc1cccc(SC2CCN(C(=O)c3cc(C(C)C)nn3C)CC2)c1
InChIInChI=1S/C20H27N3OS/c1-14(2)18-13-19(22(4)21-18)20(24)23-10-8-16(9-11-23)25-17-7-5-6-15(3)12-17/h5-7,12-14,16H,8-11H2,1-4H3
InChIKeyFJIGJGKOQDZFRA-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.25
Rot. Bonds4

About [4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone

[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone (PubChem CID 70776396) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is [4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
PubChem CID70776396
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCc1cccc(SC2CCN(C(=O)c3cc(C(C)C)nn3C)CC2)c1
InChIInChI=1S/C20H27N3OS/c1-14(2)18-13-19(22(4)21-18)20(24)23-10-8-16(9-11-23)25-17-7-5-6-15(3)12-17/h5-7,12-14,16H,8-11H2,1-4H3
InChIKeyFJIGJGKOQDZFRA-UHFFFAOYSA-N
XLogP4.25
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone with MolForge

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Related Compounds

[1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 70751403
1-methyl-4-(3-methylphenyl)sulfanylpiperidine
CID 142206872
4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid
CID 77096850
2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one
CID 118788868
1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 118787851
1H-indazol-3-yl-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]methanone
CID 70771975
[4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 51872023
1-methyl-4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]imidazolidin-2-one
CID 70716112
(3-fluoroimidazo[1,2-a]pyridin-2-yl)-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]methanone
CID 72904763
[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 96576599
[4-(4-chlorophenoxy)piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 67168780
3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid
CID 72917065

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The IUPAC name of [4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone (CID 70776396) is [4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for [4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone is Cc1cccc(SC2CCN(C(=O)c3cc(C(C)C)nn3C)CC2)c1.
What is the InChIKey of [4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The InChIKey is FJIGJGKOQDZFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-14(2)18-13-19(22(4)21-18)20(24)23-10-8-16(9-11-23)25-17-7-5-6-15(3)12-17/h5-7,12-14,16H,8-11H2,1-4H3.
What are the key properties of [4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone has a molecular weight of 357.52 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 70776396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).