[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone

C18H21N3O2S — CID 99807109

About [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone

[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone (PubChem CID 99807109) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
• PubChem CID: 99807109
• Molecular Formula: C18H21N3O2S
• Molecular Weight: 343.45 g/mol
• Exact Mass: 343.14
• IUPAC Name: [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
• SMILES: Cc1cc(CN2CCN(C(=O)[C@@H]3Cc4ccccc4S3)CC2)on1
• InChI: InChI=1S/C18H21N3O2S/c1-13-10-15(23-19-13)12-20-6-8-21(9-7-20)18(22)17-11-14-4-2-3-5-16(14)24-17/h2-5,10,17H,6-9,11-12H2,1H3/t17-/m0/s1
• InChIKey: UUCNDBOXHOVSIB-KRWDZBQOSA-N
• XLogP: 2.34
• TPSA: 49.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.45
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone (CID 99807109) is [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone is Cc1cc(CN2CCN(C(=O)[C@@H]3Cc4ccccc4S3)CC2)on1.

What is the InChIKey of [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone?

The InChIKey is UUCNDBOXHOVSIB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-10-15(23-19-13)12-20-6-8-21(9-7-20)18(22)17-11-14-4-2-3-5-16(14)24-17/h2-5,10,17H,6-9,11-12H2,1H3/t17-/m0/s1.

What are the key properties of [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone?

[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 343.45 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 99807109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).