5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile

C23H17ClN4O3S — CID 55618317

About 5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile

5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 55618317) has the molecular formula C23H17ClN4O3S and a molecular weight of 464.93 g/mol. Its IUPAC name is 5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
• PubChem CID: 55618317
• Molecular Formula: C23H17ClN4O3S
• Molecular Weight: 464.93 g/mol
• Exact Mass: 464.07
• IUPAC Name: 5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
• SMILES: N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)/C=C/c2sc3ccccc3c2Cl)CC1
• InChI: InChI=1S/C23H17ClN4O3S/c24-21-15-4-1-2-6-18(15)32-19(21)7-8-20(29)27-9-11-28(12-10-27)23-16(14-25)26-22(31-23)17-5-3-13-30-17/h1-8,13H,9-12H2/b8-7+
• InChIKey: QFNPIUCQASOLNZ-BQYQJAHWSA-N
• XLogP: 5.04
• TPSA: 86.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.93
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile (CID 55618317) is 5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)/C=C/c2sc3ccccc3c2Cl)CC1.

What is the InChIKey of 5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?

The InChIKey is QFNPIUCQASOLNZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H17ClN4O3S/c24-21-15-4-1-2-6-18(15)32-19(21)7-8-20(29)27-9-11-28(12-10-27)23-16(14-25)26-22(31-23)17-5-3-13-30-17/h1-8,13H,9-12H2/b8-7+.

What are the key properties of 5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?

5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 464.93 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 55618317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).