3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C16H17N5O2S — CID 3461189

IUPAC3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCc1cc(C)n(CCC(=O)Nn2c(=S)[nH]c3ccccc3c2=O)n1
InChIInChI=1S/C16H17N5O2S/c1-10-9-11(2)20(18-10)8-7-14(22)19-21-15(23)12-5-3-4-6-13(12)17-16(21)24/h3-6,9H,7-8H2,1-2H3,(H,17,24)(H,19,22)
InChIKeyXWBDKLFHAZEGAJ-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.03
Rot. Bonds4

About 3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 3461189) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID3461189
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCc1cc(C)n(CCC(=O)Nn2c(=S)[nH]c3ccccc3c2=O)n1
InChIInChI=1S/C16H17N5O2S/c1-10-9-11(2)20(18-10)8-7-14(22)19-21-15(23)12-5-3-4-6-13(12)17-16(21)24/h3-6,9H,7-8H2,1-2H3,(H,17,24)(H,19,22)
InChIKeyXWBDKLFHAZEGAJ-UHFFFAOYSA-N
XLogP2.03
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 78820641
1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide
CID 17021541
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
2-(4-methoxyphenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 4048190
2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 3391433
N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide
CID 2797243
N-(2,6-dimethylphenyl)-N'-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)oxamide
CID 3665092
2-(1-adamantyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 4775451
3-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyphenyl)propanamide
CID 19553824
N-(2,6-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 19553862
3-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-1-phenylethyl)propanamide
CID 63184682
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 27760595

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 3461189) is 3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is Cc1cc(C)n(CCC(=O)Nn2c(=S)[nH]c3ccccc3c2=O)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is XWBDKLFHAZEGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-10-9-11(2)20(18-10)8-7-14(22)19-21-15(23)12-5-3-4-6-13(12)17-16(21)24/h3-6,9H,7-8H2,1-2H3,(H,17,24)(H,19,22).
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 343.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 3461189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).