2-[4-oxo-3-(pyridin-4-ylmethyl)quinazolin-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide

C20H21N5O3S — CID 24818396

IUPAC2-[4-oxo-3-(pyridin-4-ylmethyl)quinazolin-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccncc1
InChIInChI=1S/C20H21N5O3S/c1-2-9-22-19(28)24-17(26)13-29-20-23-16-6-4-3-5-15(16)18(27)25(20)12-14-7-10-21-11-8-14/h3-8,10-11H,2,9,12-13H2,1H3,(H2,22,24,26,28)
InChIKeyJPMCAJIGCBHQDP-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.17
Rot. Bonds7

About 2-[4-oxo-3-(pyridin-4-ylmethyl)quinazolin-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide

2-[4-oxo-3-(pyridin-4-ylmethyl)quinazolin-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide (PubChem CID 24818396) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[4-oxo-3-(pyridin-4-ylmethyl)quinazolin-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-oxo-3-(pyridin-4-ylmethyl)quinazolin-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide
PubChem CID24818396
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-[4-oxo-3-(pyridin-4-ylmethyl)quinazolin-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccncc1
InChIInChI=1S/C20H21N5O3S/c1-2-9-22-19(28)24-17(26)13-29-20-23-16-6-4-3-5-15(16)18(27)25(20)12-14-7-10-21-11-8-14/h3-8,10-11H,2,9,12-13H2,1H3,(H2,22,24,26,28)
InChIKeyJPMCAJIGCBHQDP-UHFFFAOYSA-N
XLogP2.17
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(pyridin-4-ylmethyl)quinazolin-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide?
The IUPAC name of 2-[4-oxo-3-(pyridin-4-ylmethyl)quinazolin-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide (CID 24818396) is 2-[4-oxo-3-(pyridin-4-ylmethyl)quinazolin-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-oxo-3-(pyridin-4-ylmethyl)quinazolin-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-oxo-3-(pyridin-4-ylmethyl)quinazolin-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide is CCCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccncc1.
What is the InChIKey of 2-[4-oxo-3-(pyridin-4-ylmethyl)quinazolin-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide?
The InChIKey is JPMCAJIGCBHQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-2-9-22-19(28)24-17(26)13-29-20-23-16-6-4-3-5-15(16)18(27)25(20)12-14-7-10-21-11-8-14/h3-8,10-11H,2,9,12-13H2,1H3,(H2,22,24,26,28).
What are the key properties of 2-[4-oxo-3-(pyridin-4-ylmethyl)quinazolin-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide?
2-[4-oxo-3-(pyridin-4-ylmethyl)quinazolin-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide has a molecular weight of 411.49 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-(pyridin-4-ylmethyl)quinazolin-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide is sourced from PubChem (CID 24818396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).