N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

C₃₆H₄₀Cl₂F₂N₈O₈S₄ — CID 158834665

About N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 158834665) has the molecular formula C₃₆H₄₀Cl₂F₂N₈O₈S₄ and a molecular weight of 949.93 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 158834665
• Molecular Formula: C₃₆H₄₀Cl₂F₂N₈O₈S₄
• Molecular Weight: 949.93 g/mol
• Exact Mass: 948.12
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
• SMILES: O=C(Nc1ccc(F)c(Cl)c1)C1CC(c2nccs2)NS(=O)(=O)N1CC1CCCO1.O=C(Nc1ccc(F)c(Cl)c1)C1CC(c2nccs2)NS(=O)(=O)N1CC1CCCO1
• InChI: InChI=1S/2C18H20ClFN4O4S2/c2*19-13-8-11(3-4-14(13)20)22-17(25)16-9-15(18-21-5-7-29-18)23-30(26,27)24(16)10-12-2-1-6-28-12/h2*3-5,7-8,12,15-16,23H,1-2,6,9-10H2,(H,22,25)
• InChIKey: IXMDBTNRAJRKHI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 201.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.93
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (CID 158834665) is N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)C1CC(c2nccs2)NS(=O)(=O)N1CC1CCCO1.O=C(Nc1ccc(F)c(Cl)c1)C1CC(c2nccs2)NS(=O)(=O)N1CC1CCCO1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?

The InChIKey is IXMDBTNRAJRKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20ClFN4O4S2/c2*19-13-8-11(3-4-14(13)20)22-17(25)16-9-15(18-21-5-7-29-18)23-30(26,27)24(16)10-12-2-1-6-28-12/h2*3-5,7-8,12,15-16,23H,1-2,6,9-10H2,(H,22,25).

What are the key properties of N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?

N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 949.93 g/mol, XLogP of 5.41, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 158834665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158834665 — identifiers, structure, computed properties (public domain)

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