1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C29H32ClFN6O3S — CID 146236391

About 1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146236391) has the molecular formula C29H32ClFN6O3S and a molecular weight of 599.13 g/mol. Its IUPAC name is 1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146236391
• Molecular Formula: C29H32ClFN6O3S
• Molecular Weight: 599.13 g/mol
• Exact Mass: 598.19
• IUPAC Name: 1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C2=NS(O)(O)N(c3ccccc3CCC)c3nc(-c4c(N)cccc4F)c(Cl)cc32)[C@@H](C)C1
• InChI: InChI=1S/C29H32ClFN6O3S/c1-4-9-19-10-6-7-13-24(19)37-28-20(16-21(30)27(33-28)26-22(31)11-8-12-23(26)32)29(34-41(37,39)40)36-15-14-35(17-18(36)3)25(38)5-2/h5-8,10-13,16,18,39-40H,2,4,9,14-15,17,32H2,1,3H3/t18-/m0/s1
• InChIKey: FWGWJQKMFUPYPS-SFHVURJKSA-N
• XLogP: 6.27
• TPSA: 118.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.13
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146236391) is 1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C2=NS(O)(O)N(c3ccccc3CCC)c3nc(-c4c(N)cccc4F)c(Cl)cc32)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is FWGWJQKMFUPYPS-SFHVURJKSA-N. The full InChI is InChI=1S/C29H32ClFN6O3S/c1-4-9-19-10-6-7-13-24(19)37-28-20(16-21(30)27(33-28)26-22(31)11-8-12-23(26)32)29(34-41(37,39)40)36-15-14-35(17-18(36)3)25(38)5-2/h5-8,10-13,16,18,39-40H,2,4,9,14-15,17,32H2,1,3H3/t18-/m0/s1.

What are the key properties of 1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 599.13 g/mol, XLogP of 6.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146236391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).