1-[(2R,6S)-4-[3-amino-9-(2,4-difluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

C26H28F5N5OS — CID 156797513

About 1-[(2R,6S)-4-[3-amino-9-(2,4-difluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,6S)-4-[3-amino-9-(2,4-difluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 156797513) has the molecular formula C26H28F5N5OS and a molecular weight of 553.60 g/mol. Its IUPAC name is 1-[(2R,6S)-4-[3-amino-9-(2,4-difluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,6S)-4-[3-amino-9-(2,4-difluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156797513
• Molecular Formula: C26H28F5N5OS
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.19
• IUPAC Name: 1-[(2R,6S)-4-[3-amino-9-(2,4-difluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: [H]/N=C(/c1cc(C(F)(F)F)c(-c2ccc(F)cc2F)c2c1NCC(N)CS2)N1C[C@@H](C)N(C(=O)C=C)[C@@H](C)C1
• InChI: InChI=1S/C26H28F5N5OS/c1-4-21(37)36-13(2)10-35(11-14(36)3)25(33)18-8-19(26(29,30)31)22(17-6-5-15(27)7-20(17)28)24-23(18)34-9-16(32)12-38-24/h4-8,13-14,16,33-34H,1,9-12,32H2,2-3H3/b33-25-/t13-,14+,16?
• InChIKey: JLCGIOJEGHKNHG-XZELZLLYSA-N
• XLogP: 4.93
• TPSA: 85.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-4-[3-amino-9-(2,4-difluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,6S)-4-[3-amino-9-(2,4-difluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 156797513) is 1-[(2R,6S)-4-[3-amino-9-(2,4-difluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,6S)-4-[3-amino-9-(2,4-difluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,6S)-4-[3-amino-9-(2,4-difluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is [H]/N=C(/c1cc(C(F)(F)F)c(-c2ccc(F)cc2F)c2c1NCC(N)CS2)N1C[C@@H](C)N(C(=O)C=C)[C@@H](C)C1.

What is the InChIKey of 1-[(2R,6S)-4-[3-amino-9-(2,4-difluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is JLCGIOJEGHKNHG-XZELZLLYSA-N. The full InChI is InChI=1S/C26H28F5N5OS/c1-4-21(37)36-13(2)10-35(11-14(36)3)25(33)18-8-19(26(29,30)31)22(17-6-5-15(27)7-20(17)28)24-23(18)34-9-16(32)12-38-24/h4-8,13-14,16,33-34H,1,9-12,32H2,2-3H3/b33-25-/t13-,14+,16?.

What are the key properties of 1-[(2R,6S)-4-[3-amino-9-(2,4-difluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,6S)-4-[3-amino-9-(2,4-difluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 553.60 g/mol, XLogP of 4.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6S)-4-[3-amino-9-(2,4-difluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156797513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).