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

C18H20F2N4O2S — CID 155878300

IUPAC(4aS,7aS)-N-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCc1nc(CN2CCO[C@H]3CN(C(=O)Nc4ccc(F)c(F)c4)C[C@@H]32)cs1
InChIInChI=1S/C18H20F2N4O2S/c1-11-21-13(10-27-11)7-23-4-5-26-17-9-24(8-16(17)23)18(25)22-12-2-3-14(19)15(20)6-12/h2-3,6,10,16-17H,4-5,7-9H2,1H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyDIQSNONTDSHVTL-IRXDYDNUSA-N
MW394.45 g/mol
LogP2.85
Rot. Bonds3

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

(4aS,7aS)-N-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 155878300) has the molecular formula C18H20F2N4O2S and a molecular weight of 394.45 g/mol. Its IUPAC name is (4aS,7aS)-N-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aS,7aS)-N-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
PubChem CID155878300
Molecular FormulaC18H20F2N4O2S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name(4aS,7aS)-N-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCc1nc(CN2CCO[C@H]3CN(C(=O)Nc4ccc(F)c(F)c4)C[C@@H]32)cs1
InChIInChI=1S/C18H20F2N4O2S/c1-11-21-13(10-27-11)7-23-4-5-26-17-9-24(8-16(17)23)18(25)22-12-2-3-14(19)15(20)6-12/h2-3,6,10,16-17H,4-5,7-9H2,1H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyDIQSNONTDSHVTL-IRXDYDNUSA-N
XLogP2.85
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 155878872
(4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 155878310
N-(3-fluoro-4-sulfamoylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 75400074
[(4aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172896298
(4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide
CID 129344839
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-naphthalen-2-yl-1,4-diazepane-1-carboxamide
CID 3520741
N-[3-(cyclopropylcarbamoyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 55698997
(4aS,7aS)-4-benzyl-N-pyridin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 97082326
(1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98812368
(3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
CID 155877141
N-(3-fluoro-4-methylphenyl)-2-phenylmorpholine-4-carboxamide
CID 86987031
N-(3-chlorophenyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxamide
CID 110368033

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-N-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aS,7aS)-N-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 155878300) is (4aS,7aS)-N-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)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-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aS,7aS)-N-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is Cc1nc(CN2CCO[C@H]3CN(C(=O)Nc4ccc(F)c(F)c4)C[C@@H]32)cs1.
What is the InChIKey of (4aS,7aS)-N-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The InChIKey is DIQSNONTDSHVTL-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H20F2N4O2S/c1-11-21-13(10-27-11)7-23-4-5-26-17-9-24(8-16(17)23)18(25)22-12-2-3-14(19)15(20)6-12/h2-3,6,10,16-17H,4-5,7-9H2,1H3,(H,22,25)/t16-,17-/m0/s1.
What are the key properties of (4aS,7aS)-N-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
(4aS,7aS)-N-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-N-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 155878300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).