N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide

C24H33N3O4S2 — CID 11866788

IUPACN-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide
SMILESCOCCNC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cccs4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H33N3O4S2/c1-13(21(29)25-9-10-31-4)15-7-8-24(3)12-17-19(14(2)18(24)20(15)28)26-23(33-17)27-22(30)16-6-5-11-32-16/h5-6,11,13-15,18,20,28H,7-10,12H2,1-4H3,(H,25,29)(H,26,27,30)/t13-,14-,15-,18+,20-,24+/m0/s1
InChIKeyRBLVCBCPGDDHKU-LBXVNUDRSA-N
MW491.68 g/mol
LogP3.91
Rot. Bonds7

About N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide

N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide (PubChem CID 11866788) has the molecular formula C24H33N3O4S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide
PubChem CID11866788
Molecular FormulaC24H33N3O4S2
Molecular Weight491.68 g/mol
Exact Mass491.19
IUPAC NameN-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide
SMILESCOCCNC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cccs4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H33N3O4S2/c1-13(21(29)25-9-10-31-4)15-7-8-24(3)12-17-19(14(2)18(24)20(15)28)26-23(33-17)27-22(30)16-6-5-11-32-16/h5-6,11,13-15,18,20,28H,7-10,12H2,1-4H3,(H,25,29)(H,26,27,30)/t13-,14-,15-,18+,20-,24+/m0/s1
InChIKeyRBLVCBCPGDDHKU-LBXVNUDRSA-N
XLogP3.91
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-hydroxy-4,8a-dimethyl-6-[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide
CID 3805363
(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]-N-(2-methoxyethyl)propanamide
CID 11866474
(2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide
CID 45361309
(2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide
CID 11866613
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]thiophene-2-carboxamide
CID 11866204
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
N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(2-morpholin-4-ium-4-ylethylamino)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide
CID 11866720
N-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide
CID 163083148
(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide
CID 162877069
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
N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide
CID 11866750
N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(2-morpholin-4-ium-4-ylethylamino)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide
CID 11882699

Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide (CID 11866788) is N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide is COCCNC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cccs4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is RBLVCBCPGDDHKU-LBXVNUDRSA-N. The full InChI is InChI=1S/C24H33N3O4S2/c1-13(21(29)25-9-10-31-4)15-7-8-24(3)12-17-19(14(2)18(24)20(15)28)26-23(33-17)27-22(30)16-6-5-11-32-16/h5-6,11,13-15,18,20,28H,7-10,12H2,1-4H3,(H,25,29)(H,26,27,30)/t13-,14-,15-,18+,20-,24+/m0/s1.
What are the key properties of N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide?
N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 491.68 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11866788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).