3-[4-[2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperazin-1-yl]propanamide

C30H31F2N5O3S — CID 70159999

About 3-[4-[2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperazin-1-yl]propanamide

3-[4-[2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperazin-1-yl]propanamide (PubChem CID 70159999) has the molecular formula C30H31F2N5O3S and a molecular weight of 579.67 g/mol. Its IUPAC name is 3-[4-[2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperazin-1-yl]propanamide
• PubChem CID: 70159999
• Molecular Formula: C30H31F2N5O3S
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.21
• IUPAC Name: 3-[4-[2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperazin-1-yl]propanamide
• SMILES: Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)C(=CC(=O)N2CCN(CCC(N)=O)CC2)c2ccccc21
• InChI: InChI=1S/C30H31F2N5O3S/c1-20-27(41-28(34-20)21-7-3-2-4-8-21)29(40)37-14-12-30(31,32)23(22-9-5-6-10-24(22)37)19-26(39)36-17-15-35(16-18-36)13-11-25(33)38/h2-10,19H,11-18H2,1H3,(H2,33,38)
• InChIKey: XHRYOTPEFDJMIJ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 99.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
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 3-[4-[2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperazin-1-yl]propanamide?

The IUPAC name of 3-[4-[2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperazin-1-yl]propanamide (CID 70159999) is 3-[4-[2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperazin-1-yl]propanamide.

What is the SMILES notation for 3-[4-[2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperazin-1-yl]propanamide?

The canonical SMILES for 3-[4-[2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperazin-1-yl]propanamide is Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)C(=CC(=O)N2CCN(CCC(N)=O)CC2)c2ccccc21.

What is the InChIKey of 3-[4-[2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperazin-1-yl]propanamide?

The InChIKey is XHRYOTPEFDJMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O3S/c1-20-27(41-28(34-20)21-7-3-2-4-8-21)29(40)37-14-12-30(31,32)23(22-9-5-6-10-24(22)37)19-26(39)36-17-15-35(16-18-36)13-11-25(33)38/h2-10,19H,11-18H2,1H3,(H2,33,38).

What are the key properties of 3-[4-[2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperazin-1-yl]propanamide?

3-[4-[2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperazin-1-yl]propanamide has a molecular weight of 579.67 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 70159999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).