3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide

C25H28N4O2S — CID 17441258

About 3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide

3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide (PubChem CID 17441258) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
• PubChem CID: 17441258
• Molecular Formula: C25H28N4O2S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.19
• IUPAC Name: 3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
• SMILES: O=C(CCN1CCCC(c2nc3ccccc3s2)C1)Nc1ccc(N2CCCC2=O)cc1
• InChI: InChI=1S/C25H28N4O2S/c30-23(26-19-9-11-20(12-10-19)29-15-4-8-24(29)31)13-16-28-14-3-5-18(17-28)25-27-21-6-1-2-7-22(21)32-25/h1-2,6-7,9-12,18H,3-5,8,13-17H2,(H,26,30)
• InChIKey: BTLKBKGWRFMFRF-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide?

The IUPAC name of 3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide (CID 17441258) is 3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide.

What is the SMILES notation for 3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide?

The canonical SMILES for 3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide is O=C(CCN1CCCC(c2nc3ccccc3s2)C1)Nc1ccc(N2CCCC2=O)cc1.

What is the InChIKey of 3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide?

The InChIKey is BTLKBKGWRFMFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c30-23(26-19-9-11-20(12-10-19)29-15-4-8-24(29)31)13-16-28-14-3-5-18(17-28)25-27-21-6-1-2-7-22(21)32-25/h1-2,6-7,9-12,18H,3-5,8,13-17H2,(H,26,30).

What are the key properties of 3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide?

3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide has a molecular weight of 448.59 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide is sourced from PubChem (CID 17441258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).