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

C25H24F2N6O2S — CID 162688041

IUPAC(4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3C[C@@H]4OCCN(C)[C@H]4C3)nc2-c2cccc(C#N)c2)cc(C(F)F)n1
InChIInChI=1S/C25H24F2N6O2S/c1-14-8-17(10-18(29-14)23(26)27)22-21(16-5-3-4-15(9-16)11-28)30-24(36-22)31-25(34)33-12-19-20(13-33)35-7-6-32(19)2/h3-5,8-10,19-20,23H,6-7,12-13H2,1-2H3,(H,30,31,34)/t19-,20-/m0/s1
InChIKeyIHGWMVLXLWNQRP-PMACEKPBSA-N
MW510.57 g/mol
LogP4.54
Rot. Bonds4

About (4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 162688041) has the molecular formula C25H24F2N6O2S and a molecular weight of 510.57 g/mol. Its IUPAC name is (4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
PubChem CID162688041
Molecular FormulaC25H24F2N6O2S
Molecular Weight510.57 g/mol
Exact Mass510.16
IUPAC Name(4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3C[C@@H]4OCCN(C)[C@H]4C3)nc2-c2cccc(C#N)c2)cc(C(F)F)n1
InChIInChI=1S/C25H24F2N6O2S/c1-14-8-17(10-18(29-14)23(26)27)22-21(16-5-3-4-15(9-16)11-28)30-24(36-22)31-25(34)33-12-19-20(13-33)35-7-6-32(19)2/h3-5,8-10,19-20,23H,6-7,12-13H2,1-2H3,(H,30,31,34)/t19-,20-/m0/s1
InChIKeyIHGWMVLXLWNQRP-PMACEKPBSA-N
XLogP4.54
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

US20230293517, Example 6.108
CID 162688052
US20230293517, Example 6.66
CID 162688073
US20230293517, Example 16.6
CID 162688084
US20230293517, Example 6.19
CID 162688108
US20230293517, Example 16.2
CID 162688111
US20230293517, Example 4.7
CID 162688141
US20230293517, Example 6.67
CID 162688223
US20230293517, Example 13.13
CID 162688260
US20230293517, Example 16.1
CID 162688302
US20230293517, Example 6.99
CID 162688331
US20230293517, Example 6.97
CID 162688422
US20230293517, Example 6.107
CID 162688062

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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 162688041) is (4aS,7aS)-N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is Cc1cc(-c2sc(NC(=O)N3C[C@@H]4OCCN(C)[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The InChIKey is IHGWMVLXLWNQRP-PMACEKPBSA-N. The full InChI is InChI=1S/C25H24F2N6O2S/c1-14-8-17(10-18(29-14)23(26)27)22-21(16-5-3-4-15(9-16)11-28)30-24(36-22)31-25(34)33-12-19-20(13-33)35-7-6-32(19)2/h3-5,8-10,19-20,23H,6-7,12-13H2,1-2H3,(H,30,31,34)/t19-,20-/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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 162688041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).