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

C19H19ClFN5OS2 — CID 156758365

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

(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 156758365) has the molecular formula C19H19ClFN5OS2 and a molecular weight of 451.98 g/mol. Its IUPAC name is (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 156758365
• Molecular Formula: C19H19ClFN5OS2
• Molecular Weight: 451.98 g/mol
• Exact Mass: 451.07
• IUPAC Name: (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
• SMILES: CN1SN[C@H](c2ccc(-c3cncn3C)s2)C[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C19H19ClFN5OS2/c1-25-10-22-9-16(25)18-6-5-17(28-18)14-8-15(26(2)29-24-14)19(27)23-11-3-4-13(21)12(20)7-11/h3-7,9-10,14-15,24H,8H2,1-2H3,(H,23,27)/t14-,15+/m0/s1
• InChIKey: NBABKKFDFLIHAI-LSDHHAIUSA-N
• XLogP: 4.48
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.98
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide (CID 156758365) is (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide.

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

The canonical SMILES for (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide is CN1SN[C@H](c2ccc(-c3cncn3C)s2)C[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1.

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

The InChIKey is NBABKKFDFLIHAI-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H19ClFN5OS2/c1-25-10-22-9-16(25)18-6-5-17(28-18)14-8-15(26(2)29-24-14)19(27)23-11-3-4-13(21)12(20)7-11/h3-7,9-10,14-15,24H,8H2,1-2H3,(H,23,27)/t14-,15+/m0/s1.

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

(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 451.98 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 156758365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).