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

C26H33FN2O3S — CID 11866636

IUPAC(2S)-2-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-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(-c4ccc(F)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H33FN2O3S/c1-15(25(31)29-10-12-32-13-11-29)19-8-9-26(3)14-20-22(16(2)21(26)23(19)30)28-24(33-20)17-4-6-18(27)7-5-17/h4-7,15-16,19,21,23,30H,8-14H2,1-3H3/t15-,16-,19-,21+,23-,26-/m0/s1
InChIKeyIOQPXNMTBNNVOQ-DIQCSEBBSA-N
MW472.63 g/mol
LogP4.50
Rot. Bonds3

About (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-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-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-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 11866636) has the molecular formula C26H33FN2O3S and a molecular weight of 472.63 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-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-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-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 CID11866636
Molecular FormulaC26H33FN2O3S
Molecular Weight472.63 g/mol
Exact Mass472.22
IUPAC Name(2S)-2-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-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(-c4ccc(F)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H33FN2O3S/c1-15(25(31)29-10-12-32-13-11-29)19-8-9-26(3)14-20-22(16(2)21(26)23(19)30)28-24(33-20)17-4-6-18(27)7-5-17/h4-7,15-16,19,21,23,30H,8-14H2,1-3H3/t15-,16-,19-,21+,23-,26-/m0/s1
InChIKeyIOQPXNMTBNNVOQ-DIQCSEBBSA-N
XLogP4.50
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-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-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-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-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-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 11866636) is (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-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-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-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-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-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(-c4ccc(F)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-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 IOQPXNMTBNNVOQ-DIQCSEBBSA-N. The full InChI is InChI=1S/C26H33FN2O3S/c1-15(25(31)29-10-12-32-13-11-29)19-8-9-26(3)14-20-22(16(2)21(26)23(19)30)28-24(33-20)17-4-6-18(27)7-5-17/h4-7,15-16,19,21,23,30H,8-14H2,1-3H3/t15-,16-,19-,21+,23-,26-/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-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-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-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 472.63 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-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 11866636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).