N-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide

C26H36N4O3S — CID 11866977

IUPACN-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide
SMILESC[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H36N4O3S/c1-15(24(33)30-12-5-6-13-30)17-9-10-26(3)14-19-21(16(2)20(26)22(17)31)27-25(34-19)28-23(32)18-8-7-11-29(18)4/h7-8,11,15-17,20,22,31H,5-6,9-10,12-14H2,1-4H3,(H,27,28,32)/t15-,16-,17-,20+,22-,26-/m0/s1
InChIKeyKNLVWKACLTWGCK-ZQFPJLCMSA-N
MW484.67 g/mol
LogP4.05
Rot. Bonds4

About N-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide

N-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide (PubChem CID 11866977) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is N-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide
PubChem CID11866977
Molecular FormulaC26H36N4O3S
Molecular Weight484.67 g/mol
Exact Mass484.25
IUPAC NameN-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide
SMILESC[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H36N4O3S/c1-15(24(33)30-12-5-6-13-30)17-9-10-26(3)14-19-21(16(2)20(26)22(17)31)27-25(34-19)28-23(32)18-8-7-11-29(18)4/h7-8,11,15-17,20,22,31H,5-6,9-10,12-14H2,1-4H3,(H,27,28,32)/t15-,16-,17-,20+,22-,26-/m0/s1
InChIKeyKNLVWKACLTWGCK-ZQFPJLCMSA-N
XLogP4.05
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide with MolForge

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Related Compounds

N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide
CID 11866970
N-[(4S,4aS,5S,6S,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]-4-methoxybenzamide
CID 11866772
(2S)-2-[(4S,4aS,5S,6S,8aS)-2-anilino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 11866482
N-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide
CID 3734198
N-[(4S,4aS,5S,6S,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]-3,3-dimethylbutanamide
CID 11866712
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
N-[(4R,4aS,5S,6R,8aR)-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]pyridine-4-carboxamide
CID 162807897
(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 162885155
N-[(4R,4aS,5S,6R,8aR)-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]cyclopropanecarboxamide
CID 162811600
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
N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
CID 11882683
(2S)-2-[(4S,4aS,5S,6R,8aS)-2-(4-fluorophenyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 26763305

Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide (CID 11866977) is N-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide is C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide?
The InChIKey is KNLVWKACLTWGCK-ZQFPJLCMSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-15(24(33)30-12-5-6-13-30)17-9-10-26(3)14-19-21(16(2)20(26)22(17)31)27-25(34-19)28-23(32)18-8-7-11-29(18)4/h7-8,11,15-17,20,22,31H,5-6,9-10,12-14H2,1-4H3,(H,27,28,32)/t15-,16-,17-,20+,22-,26-/m0/s1.
What are the key properties of N-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide?
N-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide has a molecular weight of 484.67 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aS,5S,6S,8aS)-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]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 11866977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).