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

C22H17ClF2N4O3S — CID 146507847

IUPAC(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESC[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncs4)c3n21
InChIInChI=1S/C22H17ClF2N4O3S/c1-12-9-31-10-19-28-17-7-13(6-16(20(17)29(12)19)18-8-26-11-33-18)21(30)27-14-2-4-15(5-3-14)32-22(23,24)25/h2-8,11-12H,9-10H2,1H3,(H,27,30)/t12-/m1/s1
InChIKeyRSQVCIYKJMMZDX-GFCCVEGCSA-N
MW490.92 g/mol
LogP5.67
Rot. Bonds5

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

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 146507847) has the molecular formula C22H17ClF2N4O3S and a molecular weight of 490.92 g/mol. Its IUPAC name is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID146507847
Molecular FormulaC22H17ClF2N4O3S
Molecular Weight490.92 g/mol
Exact Mass490.07
IUPAC Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESC[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncs4)c3n21
InChIInChI=1S/C22H17ClF2N4O3S/c1-12-9-31-10-19-28-17-7-13(6-16(20(17)29(12)19)18-8-26-11-33-18)21(30)27-14-2-4-15(5-3-14)32-22(23,24)25/h2-8,11-12H,9-10H2,1H3,(H,27,30)/t12-/m1/s1
InChIKeyRSQVCIYKJMMZDX-GFCCVEGCSA-N
XLogP5.67
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.92
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 146507847) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.
What is the SMILES notation for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The canonical SMILES for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is C[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncs4)c3n21.
What is the InChIKey of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The InChIKey is RSQVCIYKJMMZDX-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H17ClF2N4O3S/c1-12-9-31-10-19-28-17-7-13(6-16(20(17)29(12)19)18-8-26-11-33-18)21(30)27-14-2-4-15(5-3-14)32-22(23,24)25/h2-8,11-12H,9-10H2,1H3,(H,27,30)/t12-/m1/s1.
What are the key properties of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 490.92 g/mol, XLogP of 5.67, 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-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146507847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).