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

C24H38N4O3S — CID 163136657

IUPACN-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2-(dimethylamino)acetamide
SMILESC[C@H](C(=O)N1CCCC1)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H38N4O3S/c1-14(22(31)28-10-6-7-11-28)16-8-9-24(3)12-17-20(15(2)19(24)21(16)30)26-23(32-17)25-18(29)13-27(4)5/h14-16,19,21,30H,6-13H2,1-5H3,(H,25,26,29)/t14-,15+,16+,19+,21-,24+/m0/s1
InChIKeyIEYYCWJDOGCZST-ODHJAKJMSA-N
MW462.66 g/mol
LogP2.95
Rot. Bonds5

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

N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2-(dimethylamino)acetamide (PubChem CID 163136657) has the molecular formula C24H38N4O3S and a molecular weight of 462.66 g/mol. Its IUPAC name is N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2-(dimethylamino)acetamide
PubChem CID163136657
Molecular FormulaC24H38N4O3S
Molecular Weight462.66 g/mol
Exact Mass462.27
IUPAC NameN-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2-(dimethylamino)acetamide
SMILESC[C@H](C(=O)N1CCCC1)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H38N4O3S/c1-14(22(31)28-10-6-7-11-28)16-8-9-24(3)12-17-20(15(2)19(24)21(16)30)26-23(32-17)25-18(29)13-27(4)5/h14-16,19,21,30H,6-13H2,1-5H3,(H,25,26,29)/t14-,15+,16+,19+,21-,24+/m0/s1
InChIKeyIEYYCWJDOGCZST-ODHJAKJMSA-N
XLogP2.95
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2-(dimethylamino)acetamide (CID 163136657) is N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2-(dimethylamino)acetamide is C[C@H](C(=O)N1CCCC1)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2-(dimethylamino)acetamide?
The InChIKey is IEYYCWJDOGCZST-ODHJAKJMSA-N. The full InChI is InChI=1S/C24H38N4O3S/c1-14(22(31)28-10-6-7-11-28)16-8-9-24(3)12-17-20(15(2)19(24)21(16)30)26-23(32-17)25-18(29)13-27(4)5/h14-16,19,21,30H,6-13H2,1-5H3,(H,25,26,29)/t14-,15+,16+,19+,21-,24+/m0/s1.
What are the key properties of N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2-(dimethylamino)acetamide?
N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2-(dimethylamino)acetamide has a molecular weight of 462.66 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 163136657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).