(3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one

C27H27ClN2O2S — CID 67109799

About (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one

(3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one (PubChem CID 67109799) has the molecular formula C27H27ClN2O2S and a molecular weight of 479.05 g/mol. Its IUPAC name is (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one.

Molecular Properties

• Compound Name: (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one
• PubChem CID: 67109799
• Molecular Formula: C27H27ClN2O2S
• Molecular Weight: 479.05 g/mol
• Exact Mass: 478.15
• IUPAC Name: (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one
• SMILES: CC[C@H]1C(=O)N(Cc2ccc(-c3ccccc3)cc2)C(C)CN1C(=O)/C=C/c1ccc(Cl)s1
• InChI: InChI=1S/C27H27ClN2O2S/c1-3-24-27(32)29(18-20-9-11-22(12-10-20)21-7-5-4-6-8-21)19(2)17-30(24)26(31)16-14-23-13-15-25(28)33-23/h4-16,19,24H,3,17-18H2,1-2H3/b16-14+/t19?,24-/m0/s1
• InChIKey: CSBOZDOLFWPELI-CTMGSCHOSA-N
• XLogP: 6.12
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.05
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one?

The IUPAC name of (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one (CID 67109799) is (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one.

What is the SMILES notation for (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one?

The canonical SMILES for (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one is CC[C@H]1C(=O)N(Cc2ccc(-c3ccccc3)cc2)C(C)CN1C(=O)/C=C/c1ccc(Cl)s1.

What is the InChIKey of (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one?

The InChIKey is CSBOZDOLFWPELI-CTMGSCHOSA-N. The full InChI is InChI=1S/C27H27ClN2O2S/c1-3-24-27(32)29(18-20-9-11-22(12-10-20)21-7-5-4-6-8-21)19(2)17-30(24)26(31)16-14-23-13-15-25(28)33-23/h4-16,19,24H,3,17-18H2,1-2H3/b16-14+/t19?,24-/m0/s1.

What are the key properties of (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one?

(3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one has a molecular weight of 479.05 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 67109799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).