2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one

C24H35N3O3S — CID 25487362

About 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one

2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one (PubChem CID 25487362) has the molecular formula C24H35N3O3S and a molecular weight of 445.63 g/mol. Its IUPAC name is 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
• PubChem CID: 25487362
• Molecular Formula: C24H35N3O3S
• Molecular Weight: 445.63 g/mol
• Exact Mass: 445.24
• IUPAC Name: 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
• SMILES: CC(C)OCCCn1c(S[C@@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)nc2ccccc2c1=O
• InChI: InChI=1S/C24H35N3O3S/c1-16(2)30-12-8-11-27-23(29)20-9-6-7-10-21(20)25-24(27)31-19(5)22(28)26-14-17(3)13-18(4)15-26/h6-7,9-10,16-19H,8,11-15H2,1-5H3/t17-,18-,19+/m1/s1
• InChIKey: WCEPLKYVKSAGNO-QRVBRYPASA-N
• XLogP: 4.20
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.63
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one?

The IUPAC name of 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one (CID 25487362) is 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one.

What is the SMILES notation for 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one?

The canonical SMILES for 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one is CC(C)OCCCn1c(S[C@@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)nc2ccccc2c1=O.

What is the InChIKey of 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one?

The InChIKey is WCEPLKYVKSAGNO-QRVBRYPASA-N. The full InChI is InChI=1S/C24H35N3O3S/c1-16(2)30-12-8-11-27-23(29)20-9-6-7-10-21(20)25-24(27)31-19(5)22(28)26-14-17(3)13-18(4)15-26/h6-7,9-10,16-19H,8,11-15H2,1-5H3/t17-,18-,19+/m1/s1.

What are the key properties of 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one?

2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one has a molecular weight of 445.63 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one is sourced from PubChem (CID 25487362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).