(2-methylsulfanylphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone

C24H25N3O2S — CID 45201586

IUPAC(2-methylsulfanylphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone
SMILESCSc1ccccc1C(=O)C1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1
InChIInChI=1S/C24H25N3O2S/c1-30-22-11-3-2-10-21(22)23(28)20-9-5-13-26(17-20)24(29)19-8-4-7-18(15-19)16-27-14-6-12-25-27/h2-4,6-8,10-12,14-15,20H,5,9,13,16-17H2,1H3
InChIKeyBFZMHBYKIQDMGE-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.39
Rot. Bonds6

About (2-methylsulfanylphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone

(2-methylsulfanylphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone (PubChem CID 45201586) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone
PubChem CID45201586
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name(2-methylsulfanylphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone
SMILESCSc1ccccc1C(=O)C1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1
InChIInChI=1S/C24H25N3O2S/c1-30-22-11-3-2-10-21(22)23(28)20-9-5-13-26(17-20)24(29)19-8-4-7-18(15-19)16-27-14-6-12-25-27/h2-4,6-8,10-12,14-15,20H,5,9,13,16-17H2,1H3
InChIKeyBFZMHBYKIQDMGE-UHFFFAOYSA-N
XLogP4.39
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylthio)phenyl]{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanone
CID 16191491
{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone
CID 16187787
[4-(methylthio)phenyl]{1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methanone
CID 16190011
[4-(methylthio)phenyl]{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone
CID 24791438
{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone
CID 24791647
3-(1-Methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one
CID 24793192
{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-3-piperidinyl}(1-naphthyl)methanone
CID 16190314
{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone
CID 45241960
(3-Methylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53551175
(2-Ethylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53551188
(4-Methylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53551194
(4-Methyl-3-methylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53554203

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone?
The IUPAC name of (2-methylsulfanylphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone (CID 45201586) is (2-methylsulfanylphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone is CSc1ccccc1C(=O)C1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1.
What is the InChIKey of (2-methylsulfanylphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone?
The InChIKey is BFZMHBYKIQDMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-30-22-11-3-2-10-21(22)23(28)20-9-5-13-26(17-20)24(29)19-8-4-7-18(15-19)16-27-14-6-12-25-27/h2-4,6-8,10-12,14-15,20H,5,9,13,16-17H2,1H3.
What are the key properties of (2-methylsulfanylphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone?
(2-methylsulfanylphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone has a molecular weight of 419.55 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone is sourced from PubChem (CID 45201586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).