1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C93H105Cl3FN17O11S4 — CID 159159214

About 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 159159214) has the molecular formula C93H105Cl3FN17O11S4 and a molecular weight of 1890.60 g/mol. Its IUPAC name is 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159159214
• Molecular Formula: C93H105Cl3FN17O11S4
• Molecular Weight: 1890.60 g/mol
• Exact Mass: 1887.61
• IUPAC Name: 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(C)N(C2=NCN(c3ccccc3C(C)(C)C)c3nc(-c4ccccc4S(C)(=O)=O)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(C2=NS(=O)(=O)N(c3c(C)cnn3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(C2=NS(=O)(=O)N(c3ccccc3C(C)(C)C)c3nc(-c4ccccc4S(C)(=O)=O)c(Cl)cc32)CC1C
• InChI: InChI=1S/C33H38ClN5O3S.C32H36ClN5O5S2.C28H31ClFN7O3S/c1-8-29(40)37-18-22(3)38(19-21(37)2)31-24-17-26(34)30(23-13-9-12-16-28(23)43(7,41)42)36-32(24)39(20-35-31)27-15-11-10-14-25(27)33(4,5)6;1-8-28(39)36-18-21(3)37(19-20(36)2)31-23-17-25(33)29(22-13-9-12-16-27(22)44(7,40)41)34-30(23)38(45(42,43)35-31)26-15-11-10-14-24(26)32(4,5)6;1-7-24(38)34-14-19(6)35(15-18(34)5)27-21-12-22(29)25(20-10-8-9-11-23(20)30)32-26(21)37(41(39,40)33-27)28-17(4)13-31-36(28)16(2)3/h8-17,21-22H,1,18-20H2,2-7H3;8-17,20-21H,1,18-19H2,2-7H3;7-13,16,18-19H,1,14-15H2,2-6H3
• InChIKey: KKHABCOOXZYOOD-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 310.50 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1890.60
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 159159214) is 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)N(C2=NCN(c3ccccc3C(C)(C)C)c3nc(-c4ccccc4S(C)(=O)=O)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(C2=NS(=O)(=O)N(c3c(C)cnn3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(C2=NS(=O)(=O)N(c3ccccc3C(C)(C)C)c3nc(-c4ccccc4S(C)(=O)=O)c(Cl)cc32)CC1C.

What is the InChIKey of 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is KKHABCOOXZYOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O3S.C32H36ClN5O5S2.C28H31ClFN7O3S/c1-8-29(40)37-18-22(3)38(19-21(37)2)31-24-17-26(34)30(23-13-9-12-16-28(23)43(7,41)42)36-32(24)39(20-35-31)27-15-11-10-14-25(27)33(4,5)6;1-8-28(39)36-18-21(3)37(19-20(36)2)31-23-17-25(33)29(22-13-9-12-16-27(22)44(7,40)41)34-30(23)38(45(42,43)35-31)26-15-11-10-14-24(26)32(4,5)6;1-7-24(38)34-14-19(6)35(15-18(34)5)27-21-12-22(29)25(20-10-8-9-11-23(20)30)32-26(21)37(41(39,40)33-27)28-17(4)13-31-36(28)16(2)3/h8-17,21-22H,1,18-20H2,2-7H3;8-17,20-21H,1,18-19H2,2-7H3;7-13,16,18-19H,1,14-15H2,2-6H3.

What are the key properties of 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 1890.60 g/mol, XLogP of 16.30, 12 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159159214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).