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-methylsulfanylacetamide

C19H26N2O3S2 — CID 26763252

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-methylsulfanylacetamide
SMILESCSCC(=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/C19H26N2O3S2/c1-9-11-5-6-19(3)7-12-15(10(2)14(19)16(11)24-17(9)23)21-18(26-12)20-13(22)8-25-4/h9-11,14,16H,5-8H2,1-4H3,(H,20,21,22)/t9-,10-,11-,14+,16-,19-/m0/s1
InChIKeyXNUSDDCMHYPOHT-IJSKGLLTSA-N
MW394.56 g/mol
LogP3.70
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-methylsulfanylacetamide

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-methylsulfanylacetamide (PubChem CID 26763252) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 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-methylsulfanylacetamide.

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-methylsulfanylacetamide
PubChem CID26763252
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
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-methylsulfanylacetamide
SMILESCSCC(=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/C19H26N2O3S2/c1-9-11-5-6-19(3)7-12-15(10(2)14(19)16(11)24-17(9)23)21-18(26-12)20-13(22)8-25-4/h9-11,14,16H,5-8H2,1-4H3,(H,20,21,22)/t9-,10-,11-,14+,16-,19-/m0/s1
InChIKeyXNUSDDCMHYPOHT-IJSKGLLTSA-N
XLogP3.70
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.70
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-methylsulfanylacetamide 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-methylsulfanylacetamide?
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-methylsulfanylacetamide (CID 26763252) 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-methylsulfanylacetamide.
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-methylsulfanylacetamide?
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-methylsulfanylacetamide is CSCC(=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-methylsulfanylacetamide?
The InChIKey is XNUSDDCMHYPOHT-IJSKGLLTSA-N. The full InChI is InChI=1S/C19H26N2O3S2/c1-9-11-5-6-19(3)7-12-15(10(2)14(19)16(11)24-17(9)23)21-18(26-12)20-13(22)8-25-4/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-methylsulfanylacetamide?
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-methylsulfanylacetamide has a molecular weight of 394.56 g/mol, XLogP of 3.70, 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-methylsulfanylacetamide is sourced from PubChem (CID 26763252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).