(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

C20H30N4O2S — CID 11866847

IUPAC(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
SMILESC[C@H](C(=O)N(C)CCC#N)[C@H]1CC[C@@]2(C)Cc3sc(N)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C20H30N4O2S/c1-11(18(26)24(4)9-5-8-21)13-6-7-20(3)10-14-16(23-19(22)27-14)12(2)15(20)17(13)25/h11-13,15,17,25H,5-7,9-10H2,1-4H3,(H2,22,23)/t11-,12-,13+,15+,17-,20-/m0/s1
InChIKeyQNZURWWMIQRUEG-QGQIFDNRSA-N
MW390.55 g/mol
LogP2.79
Rot. Bonds4

About (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

(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 (PubChem CID 11866847) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11866847
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name(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
SMILESC[C@H](C(=O)N(C)CCC#N)[C@H]1CC[C@@]2(C)Cc3sc(N)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C20H30N4O2S/c1-11(18(26)24(4)9-5-8-21)13-6-7-20(3)10-14-16(23-19(22)27-14)12(2)15(20)17(13)25/h11-13,15,17,25H,5-7,9-10H2,1-4H3,(H2,22,23)/t11-,12-,13+,15+,17-,20-/m0/s1
InChIKeyQNZURWWMIQRUEG-QGQIFDNRSA-N
XLogP2.79
TPSA103.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](C(=O)N(C)CCC#N)[C@H]1CC[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,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?
The InChIKey is QNZURWWMIQRUEG-QGQIFDNRSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-11(18(26)24(4)9-5-8-21)13-6-7-20(3)10-14-16(23-19(22)27-14)12(2)15(20)17(13)25/h11-13,15,17,25H,5-7,9-10H2,1-4H3,(H2,22,23)/t11-,12-,13+,15+,17-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.55 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11866847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).