N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C20H19N3O5S — CID 2575529

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCO)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O5S/c24-9-3-8-23-19(26)14-4-1-2-5-15(14)22-20(23)29-11-18(25)21-13-6-7-16-17(10-13)28-12-27-16/h1-2,4-7,10,24H,3,8-9,11-12H2,(H,21,25)
InChIKeyZCOOIWVBUGUIOX-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.24
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2575529) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2575529
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCO)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O5S/c24-9-3-8-23-19(26)14-4-1-2-5-15(14)22-20(23)29-11-18(25)21-13-6-7-16-17(10-13)28-12-27-16/h1-2,4-7,10,24H,3,8-9,11-12H2,(H,21,25)
InChIKeyZCOOIWVBUGUIOX-UHFFFAOYSA-N
XLogP2.24
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2125175
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575554
N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2309170
N-(3-fluorophenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575276
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23917161
N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide
CID 16767097
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 3900360
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 51366882
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 16535624
N-carbamoyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7954371
N-(2-acetylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40608287
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 4006012

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2575529) is N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1CCCO)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is ZCOOIWVBUGUIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c24-9-3-8-23-19(26)14-4-1-2-5-15(14)22-20(23)29-11-18(25)21-13-6-7-16-17(10-13)28-12-27-16/h1-2,4-7,10,24H,3,8-9,11-12H2,(H,21,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 413.46 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2575529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).