(2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide

C23H39N4O3S+ — CID 11866470

IUPAC(2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide
SMILESCNc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)NCC[NH+]3CCOCC3)[C@H](O)[C@H]1[C@@H]2C
InChIInChI=1S/C23H38N4O3S/c1-14(21(29)25-7-8-27-9-11-30-12-10-27)16-5-6-23(3)13-17-19(26-22(24-4)31-17)15(2)18(23)20(16)28/h14-16,18,20,28H,5-13H2,1-4H3,(H,24,26)(H,25,29)/p+1/t14-,15-,16+,18+,20-,23-/m0/s1
InChIKeyAUMHDXYGIDULBS-CMBVVXLVSA-O
MW451.66 g/mol
LogP0.91
Rot. Bonds6

About (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide

(2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide (PubChem CID 11866470) has the molecular formula C23H39N4O3S+ and a molecular weight of 451.66 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide
PubChem CID11866470
Molecular FormulaC23H39N4O3S+
Molecular Weight451.66 g/mol
Exact Mass451.27
IUPAC Name(2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide
SMILESCNc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)NCC[NH+]3CCOCC3)[C@H](O)[C@H]1[C@@H]2C
InChIInChI=1S/C23H38N4O3S/c1-14(21(29)25-7-8-27-9-11-30-12-10-27)16-5-6-23(3)13-17-19(26-22(24-4)31-17)15(2)18(23)20(16)28/h14-16,18,20,28H,5-13H2,1-4H3,(H,24,26)(H,25,29)/p+1/t14-,15-,16+,18+,20-,23-/m0/s1
InChIKeyAUMHDXYGIDULBS-CMBVVXLVSA-O
XLogP0.91
TPSA87.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide with MolForge

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Related Compounds

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
2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 5017928
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
(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide
CID 44716626
N-[(4S,4aS,5S,6R,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]cyclopropanecarboxamide
CID 11866738
(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 11866491
(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
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,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-[(4R,4aS,5S,6R,8aR)-2-anilino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
CID 162802247
(2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 11882630
N-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide
CID 3449273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide?
The IUPAC name of (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide (CID 11866470) is (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide.
What is the SMILES notation for (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide?
The canonical SMILES for (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide is CNc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)NCC[NH+]3CCOCC3)[C@H](O)[C@H]1[C@@H]2C.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide?
The InChIKey is AUMHDXYGIDULBS-CMBVVXLVSA-O. The full InChI is InChI=1S/C23H38N4O3S/c1-14(21(29)25-7-8-27-9-11-30-12-10-27)16-5-6-23(3)13-17-19(26-22(24-4)31-17)15(2)18(23)20(16)28/h14-16,18,20,28H,5-13H2,1-4H3,(H,24,26)(H,25,29)/p+1/t14-,15-,16+,18+,20-,23-/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide?
(2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide has a molecular weight of 451.66 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide is sourced from PubChem (CID 11866470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).