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

C22H17ClF2N4O3S2 — CID 135316912

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

(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135316912) has the molecular formula C22H17ClF2N4O3S2 and a molecular weight of 522.99 g/mol. Its IUPAC name is (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 135316912
• Molecular Formula: C22H17ClF2N4O3S2
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.04
• IUPAC Name: (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• SMILES: CN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2cc(-c3ccc(C#N)c(F)c3)cs2)NS1(=O)=O
• InChI: InChI=1S/C22H17ClF2N4O3S2/c1-29-20(22(30)27-15-4-5-17(24)16(23)8-15)9-19(28-34(29,31)32)21-7-14(11-33-21)12-2-3-13(10-26)18(25)6-12/h2-8,11,19-20,28H,9H2,1H3,(H,27,30)/t19-,20+/m0/s1
• InChIKey: HUJHLELBEJAARP-VQTJNVASSA-N
• XLogP: 4.44
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 135316912) is (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

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

The canonical SMILES for (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is CN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2cc(-c3ccc(C#N)c(F)c3)cs2)NS1(=O)=O.

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

The InChIKey is HUJHLELBEJAARP-VQTJNVASSA-N. The full InChI is InChI=1S/C22H17ClF2N4O3S2/c1-29-20(22(30)27-15-4-5-17(24)16(23)8-15)9-19(28-34(29,31)32)21-7-14(11-33-21)12-2-3-13(10-26)18(25)6-12/h2-8,11,19-20,28H,9H2,1H3,(H,27,30)/t19-,20+/m0/s1.

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

(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 522.99 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135316912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).