(2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide

C23H34N4O3S2 — CID 44716745

IUPAC(2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide
SMILESCSCC(=O)Nc1nc2c(s1)C[C@]1(C)CCC([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]1[C@@H]2C
InChIInChI=1S/C23H34N4O3S2/c1-13(21(30)27(4)10-6-9-24)15-7-8-23(3)11-16-19(14(2)18(23)20(15)29)26-22(32-16)25-17(28)12-31-5/h13-15,18,20,29H,6-8,10-12H2,1-5H3,(H,25,26,28)/t13-,14-,15?,18+,20-,23-/m0/s1
InChIKeyRJHVWYXLLDTYPG-GENNJZDRSA-N
MW478.68 g/mol
LogP3.51
Rot. Bonds7

About (2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide

(2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide (PubChem CID 44716745) has the molecular formula C23H34N4O3S2 and a molecular weight of 478.68 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide
PubChem CID44716745
Molecular FormulaC23H34N4O3S2
Molecular Weight478.68 g/mol
Exact Mass478.21
IUPAC Name(2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide
SMILESCSCC(=O)Nc1nc2c(s1)C[C@]1(C)CCC([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]1[C@@H]2C
InChIInChI=1S/C23H34N4O3S2/c1-13(21(30)27(4)10-6-9-24)15-7-8-23(3)11-16-19(14(2)18(23)20(15)29)26-22(32-16)25-17(28)12-31-5/h13-15,18,20,29H,6-8,10-12H2,1-5H3,(H,25,26,28)/t13-,14-,15?,18+,20-,23-/m0/s1
InChIKeyRJHVWYXLLDTYPG-GENNJZDRSA-N
XLogP3.51
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.68
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide with MolForge

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Related Compounds

N-[(4R,4aS,5S,6S,8aR)-6-[(2S)-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]-3,3-dimethylbutanamide
CID 163070989
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]-N-methyl-N-prop-2-enylpropanamide
CID 3859242
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
(2S)-2-[(4S,4aS,5S,6R,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 11866847
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
(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-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide
CID 162810025
N-[(4S,4aS,5S,6R,8aS)-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]-3,3-dimethylbutanamide
CID 11866683
N-[(4S,4aS,5S,6R,8aS)-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]cyclopropanecarboxamide
CID 26763326
N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide
CID 5113879
2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
CID 3405164
[2-[[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-[benzyl(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]amino]-2-oxoethyl]-dimethylazanium
CID 11866904

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide?
The IUPAC name of (2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide (CID 44716745) is (2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide is CSCC(=O)Nc1nc2c(s1)C[C@]1(C)CCC([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]1[C@@H]2C.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide?
The InChIKey is RJHVWYXLLDTYPG-GENNJZDRSA-N. The full InChI is InChI=1S/C23H34N4O3S2/c1-13(21(30)27(4)10-6-9-24)15-7-8-23(3)11-16-19(14(2)18(23)20(15)29)26-22(32-16)25-17(28)12-31-5/h13-15,18,20,29H,6-8,10-12H2,1-5H3,(H,25,26,28)/t13-,14-,15?,18+,20-,23-/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide?
(2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide has a molecular weight of 478.68 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,4aS,5S,8aS)-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-(2-cyanoethyl)-N-methylpropanamide is sourced from PubChem (CID 44716745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).