N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide

C28H37N3O4S2 — CID 11882688

IUPACN-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]([C@H](C)C(=O)N4CCSCC4)[C@H](O)[C@H]2[C@@H]3C)cc1
InChIInChI=1S/C28H37N3O4S2/c1-16(26(34)31-11-13-36-14-12-31)20-9-10-28(3)15-21-23(17(2)22(28)24(20)32)29-27(37-21)30-25(33)18-5-7-19(35-4)8-6-18/h5-8,16-17,20,22,24,32H,9-15H2,1-4H3,(H,29,30,33)/t16-,17-,20+,22+,24-,28-/m0/s1
InChIKeyVDQCBCLEFGKNCY-HEJKFJCXSA-N
MW543.76 g/mol
LogP4.67
Rot. Bonds5

About N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide

N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide (PubChem CID 11882688) has the molecular formula C28H37N3O4S2 and a molecular weight of 543.76 g/mol. Its IUPAC name is N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
PubChem CID11882688
Molecular FormulaC28H37N3O4S2
Molecular Weight543.76 g/mol
Exact Mass543.22
IUPAC NameN-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]([C@H](C)C(=O)N4CCSCC4)[C@H](O)[C@H]2[C@@H]3C)cc1
InChIInChI=1S/C28H37N3O4S2/c1-16(26(34)31-11-13-36-14-12-31)20-9-10-28(3)15-21-23(17(2)22(28)24(20)32)29-27(37-21)30-25(33)18-5-7-19(35-4)8-6-18/h5-8,16-17,20,22,24,32H,9-15H2,1-4H3,(H,29,30,33)/t16-,17-,20+,22+,24-,28-/m0/s1
InChIKeyVDQCBCLEFGKNCY-HEJKFJCXSA-N
XLogP4.67
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.76
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide (CID 11882688) is N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]([C@H](C)C(=O)N4CCSCC4)[C@H](O)[C@H]2[C@@H]3C)cc1.
What is the InChIKey of N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide?
The InChIKey is VDQCBCLEFGKNCY-HEJKFJCXSA-N. The full InChI is InChI=1S/C28H37N3O4S2/c1-16(26(34)31-11-13-36-14-12-31)20-9-10-28(3)15-21-23(17(2)22(28)24(20)32)29-27(37-21)30-25(33)18-5-7-19(35-4)8-6-18/h5-8,16-17,20,22,24,32H,9-15H2,1-4H3,(H,29,30,33)/t16-,17-,20+,22+,24-,28-/m0/s1.
What are the key properties of N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide?
N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide has a molecular weight of 543.76 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 11882688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).