N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide

C22H23N3O4S — CID 17411916

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1C(C)C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O4S/c1-13(2)25-21(27)16-6-4-5-7-17(16)24-22(25)30-14(3)20(26)23-11-15-8-9-18-19(10-15)29-12-28-18/h4-10,13-14H,11-12H2,1-3H3,(H,23,26)
InChIKeyFYPFPEYZOLDBTN-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.50
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide (PubChem CID 17411916) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
PubChem CID17411916
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1C(C)C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O4S/c1-13(2)25-21(27)16-6-4-5-7-17(16)24-22(25)30-14(3)20(26)23-11-15-8-9-18-19(10-15)29-12-28-18/h4-10,13-14H,11-12H2,1-3H3,(H,23,26)
InChIKeyFYPFPEYZOLDBTN-UHFFFAOYSA-N
XLogP3.50
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 4814027
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4822942
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427760
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4566940
(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8726289
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2595622
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 40855718
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4876651
(2R)-N-[(2-chlorophenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8726183
2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51235207
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7144873
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 41137697

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide (CID 17411916) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide is CC(Sc1nc2ccccc2c(=O)n1C(C)C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is FYPFPEYZOLDBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-13(2)25-21(27)16-6-4-5-7-17(16)24-22(25)30-14(3)20(26)23-11-15-8-9-18-19(10-15)29-12-28-18/h4-10,13-14H,11-12H2,1-3H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 425.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 17411916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).