2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one

C23H22N4O2S — CID 135622289

About 2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one

2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one (PubChem CID 135622289) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
• PubChem CID: 135622289
• Molecular Formula: C23H22N4O2S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.15
• IUPAC Name: 2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
• SMILES: O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCC[C@H](c2nc3ccccc3s2)C1
• InChI: InChI=1S/C23H22N4O2S/c28-21(12-11-20-24-17-8-2-1-7-16(17)22(29)26-20)27-13-5-6-15(14-27)23-25-18-9-3-4-10-19(18)30-23/h1-4,7-10,15H,5-6,11-14H2,(H,24,26,29)/t15-/m0/s1
• InChIKey: LIPBBSAMCIFMQX-HNNXBMFYSA-N
• XLogP: 3.87
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?

The IUPAC name of 2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one (CID 135622289) is 2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one.

What is the SMILES notation for 2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?

The canonical SMILES for 2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one is O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCC[C@H](c2nc3ccccc3s2)C1.

What is the InChIKey of 2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?

The InChIKey is LIPBBSAMCIFMQX-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c28-21(12-11-20-24-17-8-2-1-7-16(17)22(29)26-20)27-13-5-6-15(14-27)23-25-18-9-3-4-10-19(18)30-23/h1-4,7-10,15H,5-6,11-14H2,(H,24,26,29)/t15-/m0/s1.

What are the key properties of 2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?

2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one has a molecular weight of 418.52 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135622289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).