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]-3,3-dimethylbutanamide

C22H32N2O3S — CID 26763241

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]-3,3-dimethylbutanamide
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C22H32N2O3S/c1-11-13-7-8-22(6)9-14-17(12(2)16(22)18(13)27-19(11)26)24-20(28-14)23-15(25)10-21(3,4)5/h11-13,16,18H,7-10H2,1-6H3,(H,23,24,25)/t11-,12-,13-,16+,18-,22-/m0/s1
InChIKeyRNEPHWKNACCGHR-RJZIOVCOSA-N
MW404.58 g/mol
LogP4.77
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]-3,3-dimethylbutanamide

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]-3,3-dimethylbutanamide (PubChem CID 26763241) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 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]-3,3-dimethylbutanamide.

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]-3,3-dimethylbutanamide
PubChem CID26763241
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
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]-3,3-dimethylbutanamide
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C22H32N2O3S/c1-11-13-7-8-22(6)9-14-17(12(2)16(22)18(13)27-19(11)26)24-20(28-14)23-15(25)10-21(3,4)5/h11-13,16,18H,7-10H2,1-6H3,(H,23,24,25)/t11-,12-,13-,16+,18-,22-/m0/s1
InChIKeyRNEPHWKNACCGHR-RJZIOVCOSA-N
XLogP4.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.77
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]-3,3-dimethylbutanamide with MolForge

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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]-3,3-dimethylbutanamide?
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]-3,3-dimethylbutanamide (CID 26763241) 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]-3,3-dimethylbutanamide.
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]-3,3-dimethylbutanamide?
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]-3,3-dimethylbutanamide is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)CC(C)(C)C)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]-3,3-dimethylbutanamide?
The InChIKey is RNEPHWKNACCGHR-RJZIOVCOSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-11-13-7-8-22(6)9-14-17(12(2)16(22)18(13)27-19(11)26)24-20(28-14)23-15(25)10-21(3,4)5/h11-13,16,18H,7-10H2,1-6H3,(H,23,24,25)/t11-,12-,13-,16+,18-,22-/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]-3,3-dimethylbutanamide?
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]-3,3-dimethylbutanamide has a molecular weight of 404.58 g/mol, XLogP of 4.77, 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]-3,3-dimethylbutanamide is sourced from PubChem (CID 26763241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).