2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide

C22H29FN4O2S — CID 18578836

IUPAC2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCCC3)cc1F
InChIInChI=1S/C22H29FN4O2S/c1-15-9-10-16(13-18(15)23)24-20(28)14-30-21-17-7-4-5-8-19(17)27(22(29)25-21)12-6-11-26(2)3/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,24,28)
InChIKeyYIASWPAUWDBPRO-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.25
Rot. Bonds8

About 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide

2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 18578836) has the molecular formula C22H29FN4O2S and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID18578836
Molecular FormulaC22H29FN4O2S
Molecular Weight432.57 g/mol
Exact Mass432.20
IUPAC Name2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCCC3)cc1F
InChIInChI=1S/C22H29FN4O2S/c1-15-9-10-16(13-18(15)23)24-20(28)14-30-21-17-7-4-5-8-19(17)27(22(29)25-21)12-6-11-26(2)3/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,24,28)
InChIKeyYIASWPAUWDBPRO-UHFFFAOYSA-N
XLogP3.25
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 18578836) is 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCCC3)cc1F.
What is the InChIKey of 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is YIASWPAUWDBPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2S/c1-15-9-10-16(13-18(15)23)24-20(28)14-30-21-17-7-4-5-8-19(17)27(22(29)25-21)12-6-11-26(2)3/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,24,28).
What are the key properties of 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide?
2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 432.57 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 18578836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).