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

C23H16ClF2N5O3S — CID 146507814

IUPAC(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(2-cyano-1,3-thiazol-4-yl)-4-methyl-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(-c4csc(C#N)n4)c3n21
InChIInChI=1S/C23H16ClF2N5O3S/c1-12-9-33-10-19-29-17-7-13(6-16(21(17)31(12)19)18-11-35-20(8-27)30-18)22(32)28-14-2-4-15(5-3-14)34-23(24,25)26/h2-7,11-12H,9-10H2,1H3,(H,28,32)/t12-/m1/s1
InChIKeyGLEATNQORVQDBF-GFCCVEGCSA-N
MW515.93 g/mol
LogP5.54
Rot. Bonds5

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

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(2-cyano-1,3-thiazol-4-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 146507814) has the molecular formula C23H16ClF2N5O3S and a molecular weight of 515.93 g/mol. Its IUPAC name is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(2-cyano-1,3-thiazol-4-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(2-cyano-1,3-thiazol-4-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID146507814
Molecular FormulaC23H16ClF2N5O3S
Molecular Weight515.93 g/mol
Exact Mass515.06
IUPAC Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(2-cyano-1,3-thiazol-4-yl)-4-methyl-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(-c4csc(C#N)n4)c3n21
InChIInChI=1S/C23H16ClF2N5O3S/c1-12-9-33-10-19-29-17-7-13(6-16(21(17)31(12)19)18-11-35-20(8-27)30-18)22(32)28-14-2-4-15(5-3-14)34-23(24,25)26/h2-7,11-12H,9-10H2,1H3,(H,28,32)/t12-/m1/s1
InChIKeyGLEATNQORVQDBF-GFCCVEGCSA-N
XLogP5.54
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.93
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-6-(2-cyano-1,3-thiazol-4-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(2-cyano-1,3-thiazol-4-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 146507814) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(2-cyano-1,3-thiazol-4-yl)-4-methyl-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]-6-(2-cyano-1,3-thiazol-4-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The canonical SMILES for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(2-cyano-1,3-thiazol-4-yl)-4-methyl-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(-c4csc(C#N)n4)c3n21.
What is the InChIKey of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(2-cyano-1,3-thiazol-4-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The InChIKey is GLEATNQORVQDBF-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H16ClF2N5O3S/c1-12-9-33-10-19-29-17-7-13(6-16(21(17)31(12)19)18-11-35-20(8-27)30-18)22(32)28-14-2-4-15(5-3-14)34-23(24,25)26/h2-7,11-12H,9-10H2,1H3,(H,28,32)/t12-/m1/s1.
What are the key properties of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(2-cyano-1,3-thiazol-4-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(2-cyano-1,3-thiazol-4-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 515.93 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(2-cyano-1,3-thiazol-4-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146507814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).