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

C20H23N5OS — CID 10177885

IUPAC1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
SMILESO=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCCCCC1
InChIInChI=1S/C20H23N5OS/c26-19(24-11-7-2-1-3-8-12-24)17(15-9-5-4-6-10-15)25-14-21-18-16(20(25)27)13-22-23-18/h4-6,9-10,13-14,17H,1-3,7-8,11-12H2,(H,22,23)
InChIKeyRJGOMNANUZNDDS-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.87
Rot. Bonds3

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

1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (PubChem CID 10177885) has the molecular formula C20H23N5OS and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
PubChem CID10177885
Molecular FormulaC20H23N5OS
Molecular Weight381.50 g/mol
Exact Mass381.16
IUPAC Name1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
SMILESO=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCCCCC1
InChIInChI=1S/C20H23N5OS/c26-19(24-11-7-2-1-3-8-12-24)17(15-9-5-4-6-10-15)25-14-21-18-16(20(25)27)13-22-23-18/h4-6,9-10,13-14,17H,1-3,7-8,11-12H2,(H,22,23)
InChIKeyRJGOMNANUZNDDS-UHFFFAOYSA-N
XLogP3.87
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium
CID 142117595
1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 169109612
1-(4,4-dimethylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 59894333
1-[4-(1-hydroxyethyl)-4-phenylpiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 142117600
5-[2-(3-hydroxypyrrolidin-1-yl)-2-oxo-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 169109593
ethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 142117594
2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid
CID 142117569
[1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite
CID 142117611
5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
CID 10115572
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
2-phenyl-2-piperazin-1-yl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone
CID 59490810
(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (CID 10177885) is 1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The InChIKey is RJGOMNANUZNDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c26-19(24-11-7-2-1-3-8-12-24)17(15-9-5-4-6-10-15)25-14-21-18-16(20(25)27)13-22-23-18/h4-6,9-10,13-14,17H,1-3,7-8,11-12H2,(H,22,23).
What are the key properties of 1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone has a molecular weight of 381.50 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is sourced from PubChem (CID 10177885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).