N-(5-methyl-1H-pyrazol-3-yl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide

C22H28N6O2S — CID 18559078

IUPACN-(5-methyl-1H-pyrazol-3-yl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCCCC2)n[nH]1
InChIInChI=1S/C22H28N6O2S/c1-16-14-19(26-25-16)24-20(29)15-31-22-23-18-9-4-3-8-17(18)21(30)28(22)13-7-12-27-10-5-2-6-11-27/h3-4,8-9,14H,2,5-7,10-13,15H2,1H3,(H2,24,25,26,29)
InChIKeyXXLLOMPEUOCWJF-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.03
Rot. Bonds8

About N-(5-methyl-1H-pyrazol-3-yl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide

N-(5-methyl-1H-pyrazol-3-yl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 18559078) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-(5-methyl-1H-pyrazol-3-yl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-methyl-1H-pyrazol-3-yl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID18559078
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC NameN-(5-methyl-1H-pyrazol-3-yl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCCCC2)n[nH]1
InChIInChI=1S/C22H28N6O2S/c1-16-14-19(26-25-16)24-20(29)15-31-22-23-18-9-4-3-8-17(18)21(30)28(22)13-7-12-27-10-5-2-6-11-27/h3-4,8-9,14H,2,5-7,10-13,15H2,1H3,(H2,24,25,26,29)
InChIKeyXXLLOMPEUOCWJF-UHFFFAOYSA-N
XLogP3.03
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide (CID 18559078) is N-(5-methyl-1H-pyrazol-3-yl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(5-methyl-1H-pyrazol-3-yl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(5-methyl-1H-pyrazol-3-yl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide is Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCCCC2)n[nH]1.
What is the InChIKey of N-(5-methyl-1H-pyrazol-3-yl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is XXLLOMPEUOCWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-16-14-19(26-25-16)24-20(29)15-31-22-23-18-9-4-3-8-17(18)21(30)28(22)13-7-12-27-10-5-2-6-11-27/h3-4,8-9,14H,2,5-7,10-13,15H2,1H3,(H2,24,25,26,29).
What are the key properties of N-(5-methyl-1H-pyrazol-3-yl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide?
N-(5-methyl-1H-pyrazol-3-yl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 440.57 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1H-pyrazol-3-yl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 18559078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).