1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanone

C25H29N3OS — CID 8680930

About 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanone

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanone (PubChem CID 8680930) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanone
• PubChem CID: 8680930
• Molecular Formula: C25H29N3OS
• Molecular Weight: 419.59 g/mol
• Exact Mass: 419.20
• IUPAC Name: 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanone
• SMILES: CN(CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C25H29N3OS/c1-27(22-13-6-9-18-8-2-3-11-20(18)22)17-24(29)28-15-7-10-19(16-28)25-26-21-12-4-5-14-23(21)30-25/h2-5,8,11-12,14,19,22H,6-7,9-10,13,15-17H2,1H3/t19-,22+/m0/s1
• InChIKey: MPKOXKGPBIYWGW-SIKLNZKXSA-N
• XLogP: 5.01
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanone?

The IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanone (CID 8680930) is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanone.

What is the SMILES notation for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanone?

The canonical SMILES for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanone is CN(CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)[C@@H]1CCCc2ccccc21.

What is the InChIKey of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanone?

The InChIKey is MPKOXKGPBIYWGW-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-27(22-13-6-9-18-8-2-3-11-20(18)22)17-24(29)28-15-7-10-19(16-28)25-26-21-12-4-5-14-23(21)30-25/h2-5,8,11-12,14,19,22H,6-7,9-10,13,15-17H2,1H3/t19-,22+/m0/s1.

What are the key properties of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanone?

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanone has a molecular weight of 419.59 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanone is sourced from PubChem (CID 8680930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).