(5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(2-methylpyrazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C19H19ClFN5O3S2 — CID 146619273

About (5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(2-methylpyrazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

(5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(2-methylpyrazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 146619273) has the molecular formula C19H19ClFN5O3S2 and a molecular weight of 483.98 g/mol. Its IUPAC name is (5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(2-methylpyrazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(2-methylpyrazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 146619273
• Molecular Formula: C19H19ClFN5O3S2
• Molecular Weight: 483.98 g/mol
• Exact Mass: 483.06
• IUPAC Name: (5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(2-methylpyrazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• SMILES: CN1C(C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2cc(-c3ccnn3C)cs2)NS1(=O)=O
• InChI: InChI=1S/C19H19ClFN5O3S2/c1-25-16(5-6-22-25)11-7-18(30-10-11)15-9-17(26(2)31(28,29)24-15)19(27)23-12-3-4-14(21)13(20)8-12/h3-8,10,15,17,24H,9H2,1-2H3,(H,23,27)/t15-,17?/m0/s1
• InChIKey: MTYPOIMMQDYMAL-MYJWUSKBSA-N
• XLogP: 3.16
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.98
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(2-methylpyrazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 146619273) is (5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(2-methylpyrazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

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

The canonical SMILES for (5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(2-methylpyrazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is CN1C(C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2cc(-c3ccnn3C)cs2)NS1(=O)=O.

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

The InChIKey is MTYPOIMMQDYMAL-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H19ClFN5O3S2/c1-25-16(5-6-22-25)11-7-18(30-10-11)15-9-17(26(2)31(28,29)24-15)19(27)23-12-3-4-14(21)13(20)8-12/h3-8,10,15,17,24H,9H2,1-2H3,(H,23,27)/t15-,17?/m0/s1.

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

(5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(2-methylpyrazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 483.98 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(2-methylpyrazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 146619273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).