(3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

C24H22FN5O2S — CID 167550179

About (3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 167550179) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is (3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
• PubChem CID: 167550179
• Molecular Formula: C24H22FN5O2S
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.15
• IUPAC Name: (3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
• SMILES: [H]N=S1(=O)N[C@@H](Cc2ccc(C)cc2)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1
• InChI: InChI=1S/C24H22FN5O2S/c1-15-3-5-16(6-4-15)11-19-7-9-20-22(33(27,32)29-19)14-30(2)23(20)24(31)28-18-8-10-21(25)17(12-18)13-26/h3-10,12,14,19H,11H2,1-2H3,(H,28,31)(H2,27,29,32)/t19-,33?/m1/s1
• InChIKey: CHJRNEHYLBAHFP-SZFQZUEASA-N
• XLogP: 4.14
• TPSA: 110.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The IUPAC name of (3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 167550179) is (3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

What is the SMILES notation for (3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The canonical SMILES for (3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]N=S1(=O)N[C@@H](Cc2ccc(C)cc2)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1.

What is the InChIKey of (3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The InChIKey is CHJRNEHYLBAHFP-SZFQZUEASA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-15-3-5-16(6-4-15)11-19-7-9-20-22(33(27,32)29-19)14-30(2)23(20)24(31)28-18-8-10-21(25)17(12-18)13-26/h3-10,12,14,19H,11H2,1-2H3,(H,28,31)(H2,27,29,32)/t19-,33?/m1/s1.

What are the key properties of (3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

(3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 167550179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).