2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone

C26H33N5O2S — CID 92726600

IUPAC2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESO=C(C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C26H33N5O2S/c32-25(29-17-11-23(12-18-29)28-13-5-2-6-14-28)21-34(33)20-22-19-27-31(24-9-3-1-4-10-24)26(22)30-15-7-8-16-30/h1,3-4,7-10,15-16,19,23H,2,5-6,11-14,17-18,20-21H2/t34-/m0/s1
InChIKeyRAOFADVYKKKZRC-UMSFTDKQSA-N
MW479.65 g/mol
LogP3.39
Rot. Bonds7

About 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone

2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone (PubChem CID 92726600) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
PubChem CID92726600
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC Name2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESO=C(C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C26H33N5O2S/c32-25(29-17-11-23(12-18-29)28-13-5-2-6-14-28)21-34(33)20-22-19-27-31(24-9-3-1-4-10-24)26(22)30-15-7-8-16-30/h1,3-4,7-10,15-16,19,23H,2,5-6,11-14,17-18,20-21H2/t34-/m0/s1
InChIKeyRAOFADVYKKKZRC-UMSFTDKQSA-N
XLogP3.39
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 4259938
2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide
CID 92714739
2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
CID 92714740
2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide
CID 92714741
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
CID 98475761
N-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
CID 46360493
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
N-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 3563935
(4-cyclohexylpiperazin-1-yl)-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20915390
2-anilino-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone;dihydrochloride
CID 119842954
1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one
CID 6625694
1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110667113

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone (CID 92726600) is 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone is O=C(C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The InChIKey is RAOFADVYKKKZRC-UMSFTDKQSA-N. The full InChI is InChI=1S/C26H33N5O2S/c32-25(29-17-11-23(12-18-29)28-13-5-2-6-14-28)21-34(33)20-22-19-27-31(24-9-3-1-4-10-24)26(22)30-15-7-8-16-30/h1,3-4,7-10,15-16,19,23H,2,5-6,11-14,17-18,20-21H2/t34-/m0/s1.
What are the key properties of 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone has a molecular weight of 479.65 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 92726600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).