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]-3,4,5-trimethoxybenzamide

C26H32N2O6S — CID 11866208

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]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@H]2[C@@H]3C)cc(OC)c1OC
InChIInChI=1S/C26H32N2O6S/c1-12-15-7-8-26(3)11-18-20(13(2)19(26)21(15)34-24(12)30)27-25(35-18)28-23(29)14-9-16(31-4)22(33-6)17(10-14)32-5/h9-10,12-13,15,19,21H,7-8,11H2,1-6H3,(H,27,28,29)/t12-,13-,15-,19+,21-,26-/m0/s1
InChIKeyFXAQRKUJSMLNJP-RANXBTFVSA-N
MW500.62 g/mol
LogP4.67
Rot. Bonds5

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]-3,4,5-trimethoxybenzamide

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]-3,4,5-trimethoxybenzamide (PubChem CID 11866208) has the molecular formula C26H32N2O6S and a molecular weight of 500.62 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]-3,4,5-trimethoxybenzamide.

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]-3,4,5-trimethoxybenzamide
PubChem CID11866208
Molecular FormulaC26H32N2O6S
Molecular Weight500.62 g/mol
Exact Mass500.20
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]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@H]2[C@@H]3C)cc(OC)c1OC
InChIInChI=1S/C26H32N2O6S/c1-12-15-7-8-26(3)11-18-20(13(2)19(26)21(15)34-24(12)30)27-25(35-18)28-23(29)14-9-16(31-4)22(33-6)17(10-14)32-5/h9-10,12-13,15,19,21H,7-8,11H2,1-6H3,(H,27,28,29)/t12-,13-,15-,19+,21-,26-/m0/s1
InChIKeyFXAQRKUJSMLNJP-RANXBTFVSA-N
XLogP4.67
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-3,4,5-trimethoxybenzamide 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]-3,4,5-trimethoxybenzamide?
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]-3,4,5-trimethoxybenzamide (CID 11866208) 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]-3,4,5-trimethoxybenzamide.
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]-3,4,5-trimethoxybenzamide?
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]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@H]2[C@@H]3C)cc(OC)c1OC.
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]-3,4,5-trimethoxybenzamide?
The InChIKey is FXAQRKUJSMLNJP-RANXBTFVSA-N. The full InChI is InChI=1S/C26H32N2O6S/c1-12-15-7-8-26(3)11-18-20(13(2)19(26)21(15)34-24(12)30)27-25(35-18)28-23(29)14-9-16(31-4)22(33-6)17(10-14)32-5/h9-10,12-13,15,19,21H,7-8,11H2,1-6H3,(H,27,28,29)/t12-,13-,15-,19+,21-,26-/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]-3,4,5-trimethoxybenzamide?
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]-3,4,5-trimethoxybenzamide has a molecular weight of 500.62 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 11866208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).