(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

C25H34FN3O3S — CID 45361309

IUPAC(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
SMILESCOCCNC(=O)[C@@H](C)C1CC[C@@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C25H34FN3O3S/c1-14(23(31)27-11-12-32-4)18-9-10-25(3)13-19-21(15(2)20(25)22(18)30)29-24(33-19)28-17-7-5-16(26)6-8-17/h5-8,14-15,18,20,22,30H,9-13H2,1-4H3,(H,27,31)(H,28,29)/t14-,15-,18?,20+,22-,25-/m0/s1
InChIKeyOIWBIWGVOQEUSJ-OVXADWHWSA-N
MW475.63 g/mol
LogP4.48
Rot. Bonds7

About (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

(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 (PubChem CID 45361309) has the molecular formula C25H34FN3O3S and a molecular weight of 475.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45361309
Molecular FormulaC25H34FN3O3S
Molecular Weight475.63 g/mol
Exact Mass475.23
IUPAC Name(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
SMILESCOCCNC(=O)[C@@H](C)C1CC[C@@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C25H34FN3O3S/c1-14(23(31)27-11-12-32-4)18-9-10-25(3)13-19-21(15(2)20(25)22(18)30)29-24(33-19)28-17-7-5-16(26)6-8-17/h5-8,14-15,18,20,22,30H,9-13H2,1-4H3,(H,27,31)(H,28,29)/t14-,15-,18?,20+,22-,25-/m0/s1
InChIKeyOIWBIWGVOQEUSJ-OVXADWHWSA-N
XLogP4.48
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCNC(=O)[C@@H](C)C1CC[C@@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (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?
The InChIKey is OIWBIWGVOQEUSJ-OVXADWHWSA-N. The full InChI is InChI=1S/C25H34FN3O3S/c1-14(23(31)27-11-12-32-4)18-9-10-25(3)13-19-21(15(2)20(25)22(18)30)29-24(33-19)28-17-7-5-16(26)6-8-17/h5-8,14-15,18,20,22,30H,9-13H2,1-4H3,(H,27,31)(H,28,29)/t14-,15-,18?,20+,22-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.63 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 45361309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).