(2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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

C30H42FN3O5S2 — CID 11882660

IUPAC(2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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
SMILESC[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC[C@@]2(C)Cc3sc(CS(=O)(=O)Cc4ccc(F)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C30H42FN3O5S2/c1-19(29(36)32-10-11-34-12-14-39-15-13-34)23-8-9-30(3)16-24-27(20(2)26(30)28(23)35)33-25(40-24)18-41(37,38)17-21-4-6-22(31)7-5-21/h4-7,19-20,23,26,28,35H,8-18H2,1-3H3,(H,32,36)/t19-,20-,23+,26+,28-,30-/m0/s1
InChIKeyIZSWUHKXTLUDMP-JBTPWXHOSA-N
MW607.81 g/mol
LogP3.53
Rot. Bonds9

About (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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

(2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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 (PubChem CID 11882660) has the molecular formula C30H42FN3O5S2 and a molecular weight of 607.81 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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.

Molecular Properties

Compound Name(2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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
PubChem CID11882660
Molecular FormulaC30H42FN3O5S2
Molecular Weight607.81 g/mol
Exact Mass607.25
IUPAC Name(2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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
SMILESC[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC[C@@]2(C)Cc3sc(CS(=O)(=O)Cc4ccc(F)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C30H42FN3O5S2/c1-19(29(36)32-10-11-34-12-14-39-15-13-34)23-8-9-30(3)16-24-27(20(2)26(30)28(23)35)33-25(40-24)18-41(37,38)17-21-4-6-22(31)7-5-21/h4-7,19-20,23,26,28,35H,8-18H2,1-3H3,(H,32,36)/t19-,20-,23+,26+,28-,30-/m0/s1
InChIKeyIZSWUHKXTLUDMP-JBTPWXHOSA-N
XLogP3.53
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.81
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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?
The IUPAC name of (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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 11882660) is (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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.
What is the SMILES notation for (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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?
The canonical SMILES for (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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 is C[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC[C@@]2(C)Cc3sc(CS(=O)(=O)Cc4ccc(F)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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?
The InChIKey is IZSWUHKXTLUDMP-JBTPWXHOSA-N. The full InChI is InChI=1S/C30H42FN3O5S2/c1-19(29(36)32-10-11-34-12-14-39-15-13-34)23-8-9-30(3)16-24-27(20(2)26(30)28(23)35)33-25(40-24)18-41(37,38)17-21-4-6-22(31)7-5-21/h4-7,19-20,23,26,28,35H,8-18H2,1-3H3,(H,32,36)/t19-,20-,23+,26+,28-,30-/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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?
(2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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 has a molecular weight of 607.81 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-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 is sourced from PubChem (CID 11882660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).