(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-8-carboxamide

C23H18ClF2N5O2S — CID 146507829

About (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-8-carboxamide

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-8-carboxamide (PubChem CID 146507829) has the molecular formula C23H18ClF2N5O2S and a molecular weight of 501.95 g/mol. Its IUPAC name is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-8-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-8-carboxamide
• PubChem CID: 146507829
• Molecular Formula: C23H18ClF2N5O2S
• Molecular Weight: 501.95 g/mol
• Exact Mass: 501.08
• IUPAC Name: (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-8-carboxamide
• SMILES: C[C@@H]1CCSc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c3n21
• InChI: InChI=1S/C23H18ClF2N5O2S/c1-13-6-7-34-22-30-19-9-14(8-18(20(19)31(13)22)15-10-27-12-28-11-15)21(32)29-16-2-4-17(5-3-16)33-23(24,25)26/h2-5,8-13H,6-7H2,1H3,(H,29,32)/t13-/m1/s1
• InChIKey: YUQBVYMLIBOVAS-CYBMUJFWSA-N
• XLogP: 5.97
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.95
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-8-carboxamide?

The IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-8-carboxamide (CID 146507829) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-8-carboxamide.

What is the SMILES notation for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-8-carboxamide?

The canonical SMILES for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-8-carboxamide is C[C@@H]1CCSc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c3n21.

What is the InChIKey of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-8-carboxamide?

The InChIKey is YUQBVYMLIBOVAS-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18ClF2N5O2S/c1-13-6-7-34-22-30-19-9-14(8-18(20(19)31(13)22)15-10-27-12-28-11-15)21(32)29-16-2-4-17(5-3-16)33-23(24,25)26/h2-5,8-13H,6-7H2,1H3,(H,29,32)/t13-/m1/s1.

What are the key properties of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-8-carboxamide?

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-8-carboxamide has a molecular weight of 501.95 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146507829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).