1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C26H33ClN6O3S — CID 167265739

About 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167265739) has the molecular formula C26H33ClN6O3S and a molecular weight of 545.11 g/mol. Its IUPAC name is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 167265739
• Molecular Formula: C26H33ClN6O3S
• Molecular Weight: 545.11 g/mol
• Exact Mass: 544.20
• IUPAC Name: 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(N3CCS(=O)(=O)CC3(C)C)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
• InChI: InChI=1S/C26H33ClN6O3S/c1-6-21(34)31-9-7-18(8-10-31)33-17(3)22(23-19-14-28-29-20(19)13-16(2)24(23)27)25(30-33)32-11-12-37(35,36)15-26(32,4)5/h6,13-14,18H,1,7-12,15H2,2-5H3,(H,28,29)
• InChIKey: JAFZXARMSKNYCN-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 167265739) is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(N3CCS(=O)(=O)CC3(C)C)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1.

What is the InChIKey of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is JAFZXARMSKNYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O3S/c1-6-21(34)31-9-7-18(8-10-31)33-17(3)22(23-19-14-28-29-20(19)13-16(2)24(23)27)25(30-33)32-11-12-37(35,36)15-26(32,4)5/h6,13-14,18H,1,7-12,15H2,2-5H3,(H,28,29).

What are the key properties of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 545.11 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167265739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).