1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone

C26H25N5O2S — CID 10227168

IUPAC1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
SMILESCC(=O)C1(c2ccccc2)CCN(C(=O)C(c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1
InChIInChI=1S/C26H25N5O2S/c1-18(32)26(20-10-6-3-7-11-20)12-14-30(15-13-26)24(33)22(19-8-4-2-5-9-19)31-17-27-23-21(25(31)34)16-28-29-23/h2-11,16-17,22H,12-15H2,1H3,(H,28,29)
InChIKeyLDQGZKGQOKOKCX-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.23
Rot. Bonds5

About 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone

1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (PubChem CID 10227168) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
PubChem CID10227168
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
SMILESCC(=O)C1(c2ccccc2)CCN(C(=O)C(c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1
InChIInChI=1S/C26H25N5O2S/c1-18(32)26(20-10-6-3-7-11-20)12-14-30(15-13-26)24(33)22(19-8-4-2-5-9-19)31-17-27-23-21(25(31)34)16-28-29-23/h2-11,16-17,22H,12-15H2,1H3,(H,28,29)
InChIKeyLDQGZKGQOKOKCX-UHFFFAOYSA-N
XLogP4.23
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The IUPAC name of 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (CID 10227168) is 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is CC(=O)C1(c2ccccc2)CCN(C(=O)C(c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1.
What is the InChIKey of 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The InChIKey is LDQGZKGQOKOKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-18(32)26(20-10-6-3-7-11-20)12-14-30(15-13-26)24(33)22(19-8-4-2-5-9-19)31-17-27-23-21(25(31)34)16-28-29-23/h2-11,16-17,22H,12-15H2,1H3,(H,28,29).
What are the key properties of 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone has a molecular weight of 471.59 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is sourced from PubChem (CID 10227168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).