N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide

C23H24F2N2O3S — CID 26763244

IUPACN-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4c(F)cccc4F)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C23H24F2N2O3S/c1-10-12-7-8-23(3)9-15-18(11(2)17(23)19(12)30-21(10)29)26-22(31-15)27-20(28)16-13(24)5-4-6-14(16)25/h4-6,10-12,17,19H,7-9H2,1-3H3,(H,26,27,28)/t10-,11-,12-,17+,19-,23-/m0/s1
InChIKeyMHAVLKSSCXCOPS-QUBNWVMOSA-N
MW446.52 g/mol
LogP4.93
Rot. Bonds2

About N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide

N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide (PubChem CID 26763244) has the molecular formula C23H24F2N2O3S and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide
PubChem CID26763244
Molecular FormulaC23H24F2N2O3S
Molecular Weight446.52 g/mol
Exact Mass446.15
IUPAC NameN-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4c(F)cccc4F)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C23H24F2N2O3S/c1-10-12-7-8-23(3)9-15-18(11(2)17(23)19(12)30-21(10)29)26-22(31-15)27-20(28)16-13(24)5-4-6-14(16)25/h4-6,10-12,17,19H,7-9H2,1-3H3,(H,26,27,28)/t10-,11-,12-,17+,19-,23-/m0/s1
InChIKeyMHAVLKSSCXCOPS-QUBNWVMOSA-N
XLogP4.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide (CID 26763244) is N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4c(F)cccc4F)nc3[C@@H](C)[C@H]21.
What is the InChIKey of N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide?
The InChIKey is MHAVLKSSCXCOPS-QUBNWVMOSA-N. The full InChI is InChI=1S/C23H24F2N2O3S/c1-10-12-7-8-23(3)9-15-18(11(2)17(23)19(12)30-21(10)29)26-22(31-15)27-20(28)16-13(24)5-4-6-14(16)25/h4-6,10-12,17,19H,7-9H2,1-3H3,(H,26,27,28)/t10-,11-,12-,17+,19-,23-/m0/s1.
What are the key properties of N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide?
N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide has a molecular weight of 446.52 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 26763244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).