N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide

C30H28N4O4S — CID 98143760

About N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 98143760) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 98143760
• Molecular Formula: C30H28N4O4S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.18
• IUPAC Name: N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\NC(=O)c2ccccc2)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1
• InChI: InChI=1S/C30H28N4O4S/c1-21-12-14-22(15-13-21)28-24(19-34(33-28)26-10-6-3-7-11-26)18-27(32-29(35)23-8-4-2-5-9-23)30(36)31-25-16-17-39(37,38)20-25/h2-15,18-19,25H,16-17,20H2,1H3,(H,31,36)(H,32,35)/b27-18-/t25-/m0/s1
• InChIKey: LEAUFOZCRZZJEZ-MYSISXQJSA-N
• XLogP: 3.92
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 98143760) is N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\NC(=O)c2ccccc2)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1.

What is the InChIKey of N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is LEAUFOZCRZZJEZ-MYSISXQJSA-N. The full InChI is InChI=1S/C30H28N4O4S/c1-21-12-14-22(15-13-21)28-24(19-34(33-28)26-10-6-3-7-11-26)18-27(32-29(35)23-8-4-2-5-9-23)30(36)31-25-16-17-39(37,38)20-25/h2-15,18-19,25H,16-17,20H2,1H3,(H,31,36)(H,32,35)/b27-18-/t25-/m0/s1.

What are the key properties of N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 540.65 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 98143760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).