(3S,5R)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide

C18H17F3N6O3S2 — CID 135317075

About (3S,5R)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide

(3S,5R)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135317075) has the molecular formula C18H17F3N6O3S2 and a molecular weight of 486.50 g/mol. Its IUPAC name is (3S,5R)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 135317075
• Molecular Formula: C18H17F3N6O3S2
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.08
• IUPAC Name: (3S,5R)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide
• SMILES: CN1[C@H](C(=O)Nc2cc(F)c(F)c(F)c2)C[C@H](c2ncc(-c3cnn(C)c3)s2)NS1(=O)=O
• InChI: InChI=1S/C18H17F3N6O3S2/c1-26-8-9(6-23-26)15-7-22-18(31-15)13-5-14(27(2)32(29,30)25-13)17(28)24-10-3-11(19)16(21)12(20)4-10/h3-4,6-8,13-14,25H,5H2,1-2H3,(H,24,28)/t13-,14+/m1/s1
• InChIKey: ZNQBWCZCLWMRID-KGLIPLIRSA-N
• XLogP: 2.18
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide?

The IUPAC name of (3S,5R)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide (CID 135317075) is (3S,5R)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide.

What is the SMILES notation for (3S,5R)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide?

The canonical SMILES for (3S,5R)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide is CN1[C@H](C(=O)Nc2cc(F)c(F)c(F)c2)C[C@H](c2ncc(-c3cnn(C)c3)s2)NS1(=O)=O.

What is the InChIKey of (3S,5R)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide?

The InChIKey is ZNQBWCZCLWMRID-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H17F3N6O3S2/c1-26-8-9(6-23-26)15-7-22-18(31-15)13-5-14(27(2)32(29,30)25-13)17(28)24-10-3-11(19)16(21)12(20)4-10/h3-4,6-8,13-14,25H,5H2,1-2H3,(H,24,28)/t13-,14+/m1/s1.

What are the key properties of (3S,5R)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide?

(3S,5R)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 486.50 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135317075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).