1-[(3S)-4-[6-chloro-1-[4-[(dimethylamino)methyl]-2-propylphenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C32H38ClFN6O3S — CID 146236350

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

1-[(3S)-4-[6-chloro-1-[4-[(dimethylamino)methyl]-2-propylphenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146236350) has the molecular formula C32H38ClFN6O3S and a molecular weight of 641.21 g/mol. Its IUPAC name is 1-[(3S)-4-[6-chloro-1-[4-[(dimethylamino)methyl]-2-propylphenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[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-[6-chloro-1-[4-[(dimethylamino)methyl]-2-propylphenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146236350
• Molecular Formula: C32H38ClFN6O3S
• Molecular Weight: 641.21 g/mol
• Exact Mass: 640.24
• IUPAC Name: 1-[(3S)-4-[6-chloro-1-[4-[(dimethylamino)methyl]-2-propylphenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[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(c3ccc(CN(C)C)cc3CCC)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1
• InChI: InChI=1S/C32H38ClFN6O3S/c1-6-10-23-17-22(20-37(4)5)13-14-28(23)40-31-25(18-26(33)30(35-31)24-11-8-9-12-27(24)34)32(36-44(40,42)43)39-16-15-38(19-21(39)3)29(41)7-2/h7-9,11-14,17-18,21,42-43H,2,6,10,15-16,19-20H2,1,3-5H3/t21-/m0/s1
• InChIKey: RIMDVJJSYYHJIS-NRFANRHFSA-N
• XLogP: 6.75
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.21
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[6-chloro-1-[4-[(dimethylamino)methyl]-2-propylphenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[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-[6-chloro-1-[4-[(dimethylamino)methyl]-2-propylphenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146236350) is 1-[(3S)-4-[6-chloro-1-[4-[(dimethylamino)methyl]-2-propylphenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[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-[6-chloro-1-[4-[(dimethylamino)methyl]-2-propylphenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[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-[6-chloro-1-[4-[(dimethylamino)methyl]-2-propylphenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[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(c3ccc(CN(C)C)cc3CCC)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1.

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

The InChIKey is RIMDVJJSYYHJIS-NRFANRHFSA-N. The full InChI is InChI=1S/C32H38ClFN6O3S/c1-6-10-23-17-22(20-37(4)5)13-14-28(23)40-31-25(18-26(33)30(35-31)24-11-8-9-12-27(24)34)32(36-44(40,42)43)39-16-15-38(19-21(39)3)29(41)7-2/h7-9,11-14,17-18,21,42-43H,2,6,10,15-16,19-20H2,1,3-5H3/t21-/m0/s1.

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

1-[(3S)-4-[6-chloro-1-[4-[(dimethylamino)methyl]-2-propylphenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 641.21 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[6-chloro-1-[4-[(dimethylamino)methyl]-2-propylphenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146236350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).