(2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide

C24H33N3O2S — CID 44716718

IUPAC(2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)Cc1ccccc1)C1CC[C@@]2(C)Cc3sc(N)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H33N3O2S/c1-14(22(29)27(4)13-16-8-6-5-7-9-16)17-10-11-24(3)12-18-20(26-23(25)30-18)15(2)19(24)21(17)28/h5-9,14-15,17,19,21,28H,10-13H2,1-4H3,(H2,25,26)/t14-,15-,17?,19+,21-,24-/m0/s1
InChIKeyIZHUICWYNBIYDG-GRKNOJCVSA-N
MW427.61 g/mol
LogP4.07
Rot. Bonds4

About (2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide

(2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide (PubChem CID 44716718) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide
PubChem CID44716718
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name(2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)Cc1ccccc1)C1CC[C@@]2(C)Cc3sc(N)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H33N3O2S/c1-14(22(29)27(4)13-16-8-6-5-7-9-16)17-10-11-24(3)12-18-20(26-23(25)30-18)15(2)19(24)21(17)28/h5-9,14-15,17,19,21,28H,10-13H2,1-4H3,(H2,25,26)/t14-,15-,17?,19+,21-,24-/m0/s1
InChIKeyIZHUICWYNBIYDG-GRKNOJCVSA-N
XLogP4.07
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide?
The IUPAC name of (2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide (CID 44716718) is (2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide is C[C@H](C(=O)N(C)Cc1ccccc1)C1CC[C@@]2(C)Cc3sc(N)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide?
The InChIKey is IZHUICWYNBIYDG-GRKNOJCVSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-14(22(29)27(4)13-16-8-6-5-7-9-16)17-10-11-24(3)12-18-20(26-23(25)30-18)15(2)19(24)21(17)28/h5-9,14-15,17,19,21,28H,10-13H2,1-4H3,(H2,25,26)/t14-,15-,17?,19+,21-,24-/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide?
(2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide has a molecular weight of 427.61 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,4aS,5S,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide is sourced from PubChem (CID 44716718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).