2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C24H29F3N4O3S — CID 29057839

About 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 29057839) has the molecular formula C24H29F3N4O3S and a molecular weight of 510.58 g/mol. Its IUPAC name is 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 29057839
• Molecular Formula: C24H29F3N4O3S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.19
• IUPAC Name: 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H29F3N4O3S/c25-24(26,27)17-5-3-6-18(15-17)28-21(32)16-35-22-19-7-1-2-8-20(19)31(23(33)29-22)10-4-9-30-11-13-34-14-12-30/h3,5-6,15H,1-2,4,7-14,16H2,(H,28,32)
• InChIKey: MELQBMPWJXAFCG-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 29057839) is 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is MELQBMPWJXAFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3S/c25-24(26,27)17-5-3-6-18(15-17)28-21(32)16-35-22-19-7-1-2-8-20(19)31(23(33)29-22)10-4-9-30-11-13-34-14-12-30/h3,5-6,15H,1-2,4,7-14,16H2,(H,28,32).

What are the key properties of 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 510.58 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 29057839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).