(4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide

C24H22F2N6O2S — CID 162688142

IUPAC(4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3C[C@@H]4NCCO[C@H]4C3)nc2-c2cccc(C#N)c2)cc(C(F)F)n1
InChIInChI=1S/C24H22F2N6O2S/c1-13-7-16(9-17(29-13)22(25)26)21-20(15-4-2-3-14(8-15)10-27)30-23(35-21)31-24(33)32-11-18-19(12-32)34-6-5-28-18/h2-4,7-9,18-19,22,28H,5-6,11-12H2,1H3,(H,30,31,33)/t18-,19-/m0/s1
InChIKeyXITWFGRWJCCJDS-OALUTQOASA-N
MW496.54 g/mol
LogP4.19
Rot. Bonds4

About (4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide

(4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 162688142) has the molecular formula C24H22F2N6O2S and a molecular weight of 496.54 g/mol. Its IUPAC name is (4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide
PubChem CID162688142
Molecular FormulaC24H22F2N6O2S
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC Name(4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3C[C@@H]4NCCO[C@H]4C3)nc2-c2cccc(C#N)c2)cc(C(F)F)n1
InChIInChI=1S/C24H22F2N6O2S/c1-13-7-16(9-17(29-13)22(25)26)21-20(15-4-2-3-14(8-15)10-27)30-23(35-21)31-24(33)32-11-18-19(12-32)34-6-5-28-18/h2-4,7-9,18-19,22,28H,5-6,11-12H2,1H3,(H,30,31,33)/t18-,19-/m0/s1
InChIKeyXITWFGRWJCCJDS-OALUTQOASA-N
XLogP4.19
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 162688142) is (4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide is Cc1cc(-c2sc(NC(=O)N3C[C@@H]4NCCO[C@H]4C3)nc2-c2cccc(C#N)c2)cc(C(F)F)n1.
What is the InChIKey of (4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The InChIKey is XITWFGRWJCCJDS-OALUTQOASA-N. The full InChI is InChI=1S/C24H22F2N6O2S/c1-13-7-16(9-17(29-13)22(25)26)21-20(15-4-2-3-14(8-15)10-27)30-23(35-21)31-24(33)32-11-18-19(12-32)34-6-5-28-18/h2-4,7-9,18-19,22,28H,5-6,11-12H2,1H3,(H,30,31,33)/t18-,19-/m0/s1.
What are the key properties of (4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
(4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 496.54 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 162688142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).