[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone

C18H23N3OS — CID 25460275

IUPAC[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)[C@@H]2CCCN(Cc3cnn(C)c3)C2)cc1
InChIInChI=1S/C18H23N3OS/c1-20-11-14(10-19-20)12-21-9-3-4-16(13-21)18(22)15-5-7-17(23-2)8-6-15/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3/t16-/m1/s1
InChIKeyKQPLDOCNPIRWLQ-MRXNPFEDSA-N
MW329.47 g/mol
LogP3.24
Rot. Bonds5

About [(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone

[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 25460275) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is [(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID25460275
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)[C@@H]2CCCN(Cc3cnn(C)c3)C2)cc1
InChIInChI=1S/C18H23N3OS/c1-20-11-14(10-19-20)12-21-9-3-4-16(13-21)18(22)15-5-7-17(23-2)8-6-15/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3/t16-/m1/s1
InChIKeyKQPLDOCNPIRWLQ-MRXNPFEDSA-N
XLogP3.24
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45236227
[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42565343
[(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42383075
(4-tert-butylphenyl)-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 45234791
4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201982
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42380145
[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42380142
[(3S)-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42216012
1-[2-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 95468973
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 45217605
(4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
CID 25275190
[(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42210689

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone (CID 25460275) is [(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)[C@@H]2CCCN(Cc3cnn(C)c3)C2)cc1.
What is the InChIKey of [(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is KQPLDOCNPIRWLQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-20-11-14(10-19-20)12-21-9-3-4-16(13-21)18(22)15-5-7-17(23-2)8-6-15/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of [(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 329.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 25460275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).