N-(oxolan-2-ylmethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide

C18H19N5O3S — CID 135530326

IUPACN-(oxolan-2-ylmethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NCC1CCCO1
InChIInChI=1S/C18H19N5O3S/c24-15(19-9-13-7-4-8-26-13)11-27-18-21-16-14(17(25)22-18)10-20-23(16)12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9,11H2,(H,19,24)(H,21,22,25)
InChIKeyKYWZIOCZSFSBAA-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.50
Rot. Bonds6

About N-(oxolan-2-ylmethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide

N-(oxolan-2-ylmethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 135530326) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID135530326
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC NameN-(oxolan-2-ylmethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NCC1CCCO1
InChIInChI=1S/C18H19N5O3S/c24-15(19-9-13-7-4-8-26-13)11-27-18-21-16-14(17(25)22-18)10-20-23(16)12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9,11H2,(H,19,24)(H,21,22,25)
InChIKeyKYWZIOCZSFSBAA-UHFFFAOYSA-N
XLogP1.50
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 135530326) is N-(oxolan-2-ylmethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is KYWZIOCZSFSBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c24-15(19-9-13-7-4-8-26-13)11-27-18-21-16-14(17(25)22-18)10-20-23(16)12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9,11H2,(H,19,24)(H,21,22,25).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-(oxolan-2-ylmethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 385.45 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 135530326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).