2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C22H23N3O3S — CID 1442414

IUPAC2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCC(C)(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2n1
InChIInChI=1S/C22H23N3O3S/c1-22(2,3)21-24-16-7-5-4-6-15(16)20(25-21)29-13-19(26)23-14-8-9-17-18(12-14)28-11-10-27-17/h4-9,12H,10-11,13H2,1-3H3,(H,23,26)
InChIKeyNCBRALFCYSOUAF-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.43
Rot. Bonds4

About 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 1442414) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID1442414
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCC(C)(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2n1
InChIInChI=1S/C22H23N3O3S/c1-22(2,3)21-24-16-7-5-4-6-15(16)20(25-21)29-13-19(26)23-14-8-9-17-18(12-14)28-11-10-27-17/h4-9,12H,10-11,13H2,1-3H3,(H,23,26)
InChIKeyNCBRALFCYSOUAF-UHFFFAOYSA-N
XLogP4.43
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 1442414) is 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CC(C)(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2n1.
What is the InChIKey of 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is NCBRALFCYSOUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-22(2,3)21-24-16-7-5-4-6-15(16)20(25-21)29-13-19(26)23-14-8-9-17-18(12-14)28-11-10-27-17/h4-9,12H,10-11,13H2,1-3H3,(H,23,26).
What are the key properties of 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 409.51 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 1442414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).