1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C18H21N5O2S — CID 124758192

About 1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 124758192) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 124758192
• Molecular Formula: C18H21N5O2S
• Molecular Weight: 371.47 g/mol
• Exact Mass: 371.14
• IUPAC Name: 1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: CCc1nc(SCC(=O)N2CCC[C@H](c3nc4ccccc4o3)C2)n[nH]1
• InChI: InChI=1S/C18H21N5O2S/c1-2-15-20-18(22-21-15)26-11-16(24)23-9-5-6-12(10-23)17-19-13-7-3-4-8-14(13)25-17/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,20,21,22)/t12-/m0/s1
• InChIKey: XZONRLDWXMCGJC-LBPRGKRZSA-N
• XLogP: 3.01
• TPSA: 87.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.47
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 124758192) is 1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCc1nc(SCC(=O)N2CCC[C@H](c3nc4ccccc4o3)C2)n[nH]1.

What is the InChIKey of 1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is XZONRLDWXMCGJC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-2-15-20-18(22-21-15)26-11-16(24)23-9-5-6-12(10-23)17-19-13-7-3-4-8-14(13)25-17/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,20,21,22)/t12-/m0/s1.

What are the key properties of 1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 371.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 124758192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).