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-methoxyacetamide

C19H26N2O4S — CID 11866198

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-methoxyacetamide
SMILESCOCC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@H]1[C@@H]2C
InChIInChI=1S/C19H26N2O4S/c1-9-11-5-6-19(3)7-12-15(10(2)14(19)16(11)25-17(9)23)21-18(26-12)20-13(22)8-24-4/h9-11,14,16H,5-8H2,1-4H3,(H,20,21,22)/t9-,10-,11-,14+,16-,19-/m0/s1
InChIKeyLOSXAKVLVWMSPK-IJSKGLLTSA-N
MW378.49 g/mol
LogP2.98
Rot. Bonds3

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-methoxyacetamide

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-methoxyacetamide (PubChem CID 11866198) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 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-methoxyacetamide.

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-methoxyacetamide
PubChem CID11866198
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
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-methoxyacetamide
SMILESCOCC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@H]1[C@@H]2C
InChIInChI=1S/C19H26N2O4S/c1-9-11-5-6-19(3)7-12-15(10(2)14(19)16(11)25-17(9)23)21-18(26-12)20-13(22)8-24-4/h9-11,14,16H,5-8H2,1-4H3,(H,20,21,22)/t9-,10-,11-,14+,16-,19-/m0/s1
InChIKeyLOSXAKVLVWMSPK-IJSKGLLTSA-N
XLogP2.98
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.98
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-methoxyacetamide 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-methoxyacetamide?
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-methoxyacetamide (CID 11866198) 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-methoxyacetamide.
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-methoxyacetamide?
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-methoxyacetamide is COCC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@H]1[C@@H]2C.
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-methoxyacetamide?
The InChIKey is LOSXAKVLVWMSPK-IJSKGLLTSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-9-11-5-6-19(3)7-12-15(10(2)14(19)16(11)25-17(9)23)21-18(26-12)20-13(22)8-24-4/h9-11,14,16H,5-8H2,1-4H3,(H,20,21,22)/t9-,10-,11-,14+,16-,19-/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-methoxyacetamide?
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-methoxyacetamide has a molecular weight of 378.49 g/mol, XLogP of 2.98, 3 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-methoxyacetamide is sourced from PubChem (CID 11866198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).