N-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide

C22H25F2N5O4S — CID 145279854

IUPACN-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESC/N=C1/N[C@@]2(c3nc(NC(=O)c4ccc(OC(F)F)cn4)cs3)COC3(CCC3)CC2(C)CO1
InChIInChI=1S/C22H25F2N5O4S/c1-20-10-21(6-3-7-21)32-12-22(20,29-19(25-2)31-11-20)17-28-15(9-34-17)27-16(30)14-5-4-13(8-26-14)33-18(23)24/h4-5,8-9,18H,3,6-7,10-12H2,1-2H3,(H,25,29)(H,27,30)/t20?,22-/m1/s1
InChIKeyIMIGGTMKIBHTBL-LWMIZPGFSA-N
MW493.54 g/mol
LogP3.54
Rot. Bonds5

About N-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide

N-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide (PubChem CID 145279854) has the molecular formula C22H25F2N5O4S and a molecular weight of 493.54 g/mol. Its IUPAC name is N-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
PubChem CID145279854
Molecular FormulaC22H25F2N5O4S
Molecular Weight493.54 g/mol
Exact Mass493.16
IUPAC NameN-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESC/N=C1/N[C@@]2(c3nc(NC(=O)c4ccc(OC(F)F)cn4)cs3)COC3(CCC3)CC2(C)CO1
InChIInChI=1S/C22H25F2N5O4S/c1-20-10-21(6-3-7-21)32-12-22(20,29-19(25-2)31-11-20)17-28-15(9-34-17)27-16(30)14-5-4-13(8-26-14)33-18(23)24/h4-5,8-9,18H,3,6-7,10-12H2,1-2H3,(H,25,29)(H,27,30)/t20?,22-/m1/s1
InChIKeyIMIGGTMKIBHTBL-LWMIZPGFSA-N
XLogP3.54
TPSA106.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide with MolForge

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Related Compounds

N-[2-[(8aS)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 126732092
N-[2-(2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl)-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 145279845
N-[2-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 126714993
N-[2-[(6S,8aR)-2-amino-6-(fluoromethyl)-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 145279796
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 118435360
N-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide
CID 126715613
N-[2-[(8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 126737557
N-[2-[2-benzamido-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 126720450
N-[2-[(4S,4aR,6S,8aR)-2-benzamido-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 126715615
5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide
CID 123445609
N-[4-(difluoromethoxy)phenyl]-5-methylpyrazine-2-carboxamide
CID 2447949
N-[2-[(8aS)-2-amino-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 126731741

Frequently Asked Questions

What is the IUPAC name of N-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide (CID 145279854) is N-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide is C/N=C1/N[C@@]2(c3nc(NC(=O)c4ccc(OC(F)F)cn4)cs3)COC3(CCC3)CC2(C)CO1.
What is the InChIKey of N-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The InChIKey is IMIGGTMKIBHTBL-LWMIZPGFSA-N. The full InChI is InChI=1S/C22H25F2N5O4S/c1-20-10-21(6-3-7-21)32-12-22(20,29-19(25-2)31-11-20)17-28-15(9-34-17)27-16(30)14-5-4-13(8-26-14)33-18(23)24/h4-5,8-9,18H,3,6-7,10-12H2,1-2H3,(H,25,29)(H,27,30)/t20?,22-/m1/s1.
What are the key properties of N-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide?
N-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide has a molecular weight of 493.54 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(8aR)-4a-methyl-2-methyliminospiro[1,4,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 145279854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).