(2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one

C26H34FN3O3S — CID 162806306

IUPAC(2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCOCC1)[C@H]1CC[C@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H34FN3O3S/c1-15(24(32)30-10-12-33-13-11-30)19-8-9-26(3)14-20-22(16(2)21(26)23(19)31)29-25(34-20)28-18-6-4-17(27)5-7-18/h4-7,15-16,19,21,23,31H,8-14H2,1-3H3,(H,28,29)/t15-,16+,19+,21+,23-,26+/m0/s1
InChIKeyCPVUBIQCNQMZQQ-ZVKLEVJSSA-N
MW487.64 g/mol
LogP4.57
Rot. Bonds4

About (2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one

(2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 162806306) has the molecular formula C26H34FN3O3S and a molecular weight of 487.64 g/mol. Its IUPAC name is (2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID162806306
Molecular FormulaC26H34FN3O3S
Molecular Weight487.64 g/mol
Exact Mass487.23
IUPAC Name(2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCOCC1)[C@H]1CC[C@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H34FN3O3S/c1-15(24(32)30-10-12-33-13-11-30)19-8-9-26(3)14-20-22(16(2)21(26)23(19)31)29-25(34-20)28-18-6-4-17(27)5-7-18/h4-7,15-16,19,21,23,31H,8-14H2,1-3H3,(H,28,29)/t15-,16+,19+,21+,23-,26+/m0/s1
InChIKeyCPVUBIQCNQMZQQ-ZVKLEVJSSA-N
XLogP4.57
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of (2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one (CID 162806306) is (2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for (2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one is C[C@H](C(=O)N1CCOCC1)[C@H]1CC[C@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is CPVUBIQCNQMZQQ-ZVKLEVJSSA-N. The full InChI is InChI=1S/C26H34FN3O3S/c1-15(24(32)30-10-12-33-13-11-30)19-8-9-26(3)14-20-22(16(2)21(26)23(19)31)29-25(34-20)28-18-6-4-17(27)5-7-18/h4-7,15-16,19,21,23,31H,8-14H2,1-3H3,(H,28,29)/t15-,16+,19+,21+,23-,26+/m0/s1.
What are the key properties of (2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one?
(2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 487.64 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 162806306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).