N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide

C26H31N3O2S — CID 41297296

About N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide

N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide (PubChem CID 41297296) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
• PubChem CID: 41297296
• Molecular Formula: C26H31N3O2S
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.21
• IUPAC Name: N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
• SMILES: C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
• InChI: InChI=1S/C26H31N3O2S/c1-17(27-23(30)18-11-13-20(14-12-18)26(2,3)4)25(31)29-15-7-8-19(16-29)24-28-21-9-5-6-10-22(21)32-24/h5-6,9-14,17,19H,7-8,15-16H2,1-4H3,(H,27,30)/t17-,19+/m0/s1
• InChIKey: DYMVSNSIRYRSKL-PKOBYXMFSA-N
• XLogP: 5.12
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide?

The IUPAC name of N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide (CID 41297296) is N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide?

The canonical SMILES for N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide is C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1.

What is the InChIKey of N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide?

The InChIKey is DYMVSNSIRYRSKL-PKOBYXMFSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-17(27-23(30)18-11-13-20(14-12-18)26(2,3)4)25(31)29-15-7-8-19(16-29)24-28-21-9-5-6-10-22(21)32-24/h5-6,9-14,17,19H,7-8,15-16H2,1-4H3,(H,27,30)/t17-,19+/m0/s1.

What are the key properties of N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide?

N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide has a molecular weight of 449.62 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 41297296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).