N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide

C26H20F2N4O3S — CID 90331498

IUPACN-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESO=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nc4cnccc4o3)C[C@H]2CS1)c1ccccc1
InChIInChI=1S/C26H20F2N4O3S/c27-17-6-7-18(19(28)11-17)26-14-34-22(24-30-20-12-29-9-8-21(20)35-24)10-16(26)13-36-25(32-26)31-23(33)15-4-2-1-3-5-15/h1-9,11-12,16,22H,10,13-14H2,(H,31,32,33)/t16-,22+,26-/m0/s1
InChIKeyBHLNUHFNBXOCIC-USUFYUJYSA-N
MW506.53 g/mol
LogP5.01
Rot. Bonds3

About N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide

N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 90331498) has the molecular formula C26H20F2N4O3S and a molecular weight of 506.53 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID90331498
Molecular FormulaC26H20F2N4O3S
Molecular Weight506.53 g/mol
Exact Mass506.12
IUPAC NameN-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESO=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nc4cnccc4o3)C[C@H]2CS1)c1ccccc1
InChIInChI=1S/C26H20F2N4O3S/c27-17-6-7-18(19(28)11-17)26-14-34-22(24-30-20-12-29-9-8-21(20)35-24)10-16(26)13-36-25(32-26)31-23(33)15-4-2-1-3-5-15/h1-9,11-12,16,22H,10,13-14H2,(H,31,32,33)/t16-,22+,26-/m0/s1
InChIKeyBHLNUHFNBXOCIC-USUFYUJYSA-N
XLogP5.01
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide (CID 90331498) is N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide is O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nc4cnccc4o3)C[C@H]2CS1)c1ccccc1.
What is the InChIKey of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is BHLNUHFNBXOCIC-USUFYUJYSA-N. The full InChI is InChI=1S/C26H20F2N4O3S/c27-17-6-7-18(19(28)11-17)26-14-34-22(24-30-20-12-29-9-8-21(20)35-24)10-16(26)13-36-25(32-26)31-23(33)15-4-2-1-3-5-15/h1-9,11-12,16,22H,10,13-14H2,(H,31,32,33)/t16-,22+,26-/m0/s1.
What are the key properties of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 506.53 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 90331498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).