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-phenoxyacetamide

C24H28N2O4S — CID 11866202

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-phenoxyacetamide
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)COc4ccccc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C24H28N2O4S/c1-13-16-9-10-24(3)11-17-20(14(2)19(24)21(16)30-22(13)28)26-23(31-17)25-18(27)12-29-15-7-5-4-6-8-15/h4-8,13-14,16,19,21H,9-12H2,1-3H3,(H,25,26,27)/t13-,14-,16-,19+,21-,24-/m0/s1
InChIKeyHCTMQPXXQRGVFJ-ODSKQDKFSA-N
MW440.57 g/mol
LogP4.41
Rot. Bonds4

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-phenoxyacetamide

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-phenoxyacetamide (PubChem CID 11866202) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 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-phenoxyacetamide.

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-phenoxyacetamide
PubChem CID11866202
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
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-phenoxyacetamide
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)COc4ccccc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C24H28N2O4S/c1-13-16-9-10-24(3)11-17-20(14(2)19(24)21(16)30-22(13)28)26-23(31-17)25-18(27)12-29-15-7-5-4-6-8-15/h4-8,13-14,16,19,21H,9-12H2,1-3H3,(H,25,26,27)/t13-,14-,16-,19+,21-,24-/m0/s1
InChIKeyHCTMQPXXQRGVFJ-ODSKQDKFSA-N
XLogP4.41
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-phenoxyacetamide 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]-2-phenoxyacetamide?
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-phenoxyacetamide (CID 11866202) 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-phenoxyacetamide.
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-phenoxyacetamide?
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-phenoxyacetamide is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)COc4ccccc4)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-phenoxyacetamide?
The InChIKey is HCTMQPXXQRGVFJ-ODSKQDKFSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-13-16-9-10-24(3)11-17-20(14(2)19(24)21(16)30-22(13)28)26-23(31-17)25-18(27)12-29-15-7-5-4-6-8-15/h4-8,13-14,16,19,21H,9-12H2,1-3H3,(H,25,26,27)/t13-,14-,16-,19+,21-,24-/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-phenoxyacetamide?
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-phenoxyacetamide has a molecular weight of 440.57 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-phenoxyacetamide is sourced from PubChem (CID 11866202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).