(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide

C21H23ClFN5O3S2 — CID 142420228

About (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide

(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 142420228) has the molecular formula C21H23ClFN5O3S2 and a molecular weight of 512.03 g/mol. Its IUPAC name is (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 142420228
• Molecular Formula: C21H23ClFN5O3S2
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.09
• IUPAC Name: (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide
• SMILES: C=S1(=O)N[C@@H](c2cc(-c3cnn(CCO)c3)cs2)C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)N1C
• InChI: InChI=1S/C21H23ClFN5O3S2/c1-27-19(21(30)25-15-3-4-17(23)16(22)8-15)9-18(26-33(27,2)31)20-7-13(12-32-20)14-10-24-28(11-14)5-6-29/h3-4,7-8,10-12,18-19,29H,2,5-6,9H2,1H3,(H,25,30)(H,26,31)/t18-,19+,33?/m1/s1
• InChIKey: MJHHLWGOOFAJIA-XYRMWVNHSA-N
• XLogP: 2.92
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide (CID 142420228) is (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide.

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

The canonical SMILES for (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide is C=S1(=O)N[C@@H](c2cc(-c3cnn(CCO)c3)cs2)C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)N1C.

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

The InChIKey is MJHHLWGOOFAJIA-XYRMWVNHSA-N. The full InChI is InChI=1S/C21H23ClFN5O3S2/c1-27-19(21(30)25-15-3-4-17(23)16(22)8-15)9-18(26-33(27,2)31)20-7-13(12-32-20)14-10-24-28(11-14)5-6-29/h3-4,7-8,10-12,18-19,29H,2,5-6,9H2,1H3,(H,25,30)(H,26,31)/t18-,19+,33?/m1/s1.

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

(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 512.03 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 142420228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).