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

C26H24F3N5O5S — CID 126715615

IUPACN-[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
SMILESC[C@H]1C[C@H]2[C@@H](CF)OC(NC(=O)c3ccccc3)=N[C@@]2(c2nc(NC(=O)c3ccc(OC(F)F)cn3)cs2)CO1
InChIInChI=1S/C26H24F3N5O5S/c1-14-9-17-19(10-27)39-25(33-21(35)15-5-3-2-4-6-15)34-26(17,13-37-14)23-32-20(12-40-23)31-22(36)18-8-7-16(11-30-18)38-24(28)29/h2-8,11-12,14,17,19,24H,9-10,13H2,1H3,(H,31,36)(H,33,34,35)/t14-,17-,19+,26-/m0/s1
InChIKeyOGMNERQVEJCBBC-RJMKOMJUSA-N
MW575.57 g/mol
LogP4.17
Rot. Bonds7

About 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

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 (PubChem CID 126715615) has the molecular formula C26H24F3N5O5S and a molecular weight of 575.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID126715615
Molecular FormulaC26H24F3N5O5S
Molecular Weight575.57 g/mol
Exact Mass575.15
IUPAC NameN-[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
SMILESC[C@H]1C[C@H]2[C@@H](CF)OC(NC(=O)c3ccccc3)=N[C@@]2(c2nc(NC(=O)c3ccc(OC(F)F)cn3)cs2)CO1
InChIInChI=1S/C26H24F3N5O5S/c1-14-9-17-19(10-27)39-25(33-21(35)15-5-3-2-4-6-15)34-26(17,13-37-14)23-32-20(12-40-23)31-22(36)18-8-7-16(11-30-18)38-24(28)29/h2-8,11-12,14,17,19,24H,9-10,13H2,1H3,(H,31,36)(H,33,34,35)/t14-,17-,19+,26-/m0/s1
InChIKeyOGMNERQVEJCBBC-RJMKOMJUSA-N
XLogP4.17
TPSA124.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C[C@H]2[C@@H](CF)OC(NC(=O)c3ccccc3)=N[C@@]2(c2nc(NC(=O)c3ccc(OC(F)F)cn3)cs2)CO1.
What is the InChIKey of 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?
The InChIKey is OGMNERQVEJCBBC-RJMKOMJUSA-N. The full InChI is InChI=1S/C26H24F3N5O5S/c1-14-9-17-19(10-27)39-25(33-21(35)15-5-3-2-4-6-15)34-26(17,13-37-14)23-32-20(12-40-23)31-22(36)18-8-7-16(11-30-18)38-24(28)29/h2-8,11-12,14,17,19,24H,9-10,13H2,1H3,(H,31,36)(H,33,34,35)/t14-,17-,19+,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 575.57 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126715615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).