[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone

C19H25N3O2S — CID 126427954

About [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone

[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone (PubChem CID 126427954) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
• PubChem CID: 126427954
• Molecular Formula: C19H25N3O2S
• Molecular Weight: 359.50 g/mol
• Exact Mass: 359.17
• IUPAC Name: [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
• SMILES: O=C(c1scc2c1CCCC2)N1CCC[C@H](c2ccn(CCO)n2)C1
• InChI: InChI=1S/C19H25N3O2S/c23-11-10-22-9-7-17(20-22)14-5-3-8-21(12-14)19(24)18-16-6-2-1-4-15(16)13-25-18/h7,9,13-14,23H,1-6,8,10-12H2/t14-/m0/s1
• InChIKey: PJPYOGTXUKKVGF-AWEZNQCLSA-N
• XLogP: 2.84
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.50
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?

The IUPAC name of [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone (CID 126427954) is [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone.

What is the SMILES notation for [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?

The canonical SMILES for [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone is O=C(c1scc2c1CCCC2)N1CCC[C@H](c2ccn(CCO)n2)C1.

What is the InChIKey of [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?

The InChIKey is PJPYOGTXUKKVGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3O2S/c23-11-10-22-9-7-17(20-22)14-5-3-8-21(12-14)19(24)18-16-6-2-1-4-15(16)13-25-18/h7,9,13-14,23H,1-6,8,10-12H2/t14-/m0/s1.

What are the key properties of [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?

[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone has a molecular weight of 359.50 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone is sourced from PubChem (CID 126427954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).