2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide

C21H27N5O2S — CID 19588783

IUPAC2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCCn1nc(C)cc1C
InChIInChI=1S/C21H27N5O2S/c1-4-10-22-19(27)14-29-21-23-18-9-6-5-8-17(18)20(28)25(21)11-7-12-26-16(3)13-15(2)24-26/h5-6,8-9,13H,4,7,10-12,14H2,1-3H3,(H,22,27)
InChIKeyPUMBZFGQIQOSBO-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.92
Rot. Bonds9

About 2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide

2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide (PubChem CID 19588783) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide.

Molecular Properties

Compound Name2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
PubChem CID19588783
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCCn1nc(C)cc1C
InChIInChI=1S/C21H27N5O2S/c1-4-10-22-19(27)14-29-21-23-18-9-6-5-8-17(18)20(28)25(21)11-7-12-26-16(3)13-15(2)24-26/h5-6,8-9,13H,4,7,10-12,14H2,1-3H3,(H,22,27)
InChIKeyPUMBZFGQIQOSBO-UHFFFAOYSA-N
XLogP2.92
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide with MolForge

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Related Compounds

diethyl-[2-[4-oxo-2-[2-oxo-2-(propylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]azanium
CID 7956141
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 2696216
2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-propylacetamide
CID 2499104
N-[(2R)-butan-2-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7856748
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-carbamoylacetamide
CID 2691088
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 9329551
N-[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]benzamide
CID 7856771
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7559078
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 2701084
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7855403
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7856734

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide?
The IUPAC name of 2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide (CID 19588783) is 2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide.
What is the SMILES notation for 2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide?
The canonical SMILES for 2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide is CCCNC(=O)CSc1nc2ccccc2c(=O)n1CCCn1nc(C)cc1C.
What is the InChIKey of 2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide?
The InChIKey is PUMBZFGQIQOSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-4-10-22-19(27)14-29-21-23-18-9-6-5-8-17(18)20(28)25(21)11-7-12-26-16(3)13-15(2)24-26/h5-6,8-9,13H,4,7,10-12,14H2,1-3H3,(H,22,27).
What are the key properties of 2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide?
2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide has a molecular weight of 413.55 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide is sourced from PubChem (CID 19588783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).