(2S)-2-[(4R,4aS,5S,6R,8aR)-2-anilino-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

C26H35N3O3S — CID 162802247

IUPAC(2S)-2-[(4R,4aS,5S,6R,8aR)-2-anilino-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(Nc4ccccc4)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H35N3O3S/c1-16(24(31)29-11-13-32-14-12-29)19-9-10-26(3)15-20-22(17(2)21(26)23(19)30)28-25(33-20)27-18-7-5-4-6-8-18/h4-8,16-17,19,21,23,30H,9-15H2,1-3H3,(H,27,28)/t16-,17+,19+,21+,23-,26+/m0/s1
InChIKeyIFNLMABVMWZGNC-ZUDGQVRJSA-N
MW469.65 g/mol
LogP4.43
Rot. Bonds4

About (2S)-2-[(4R,4aS,5S,6R,8aR)-2-anilino-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-anilino-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 162802247) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is (2S)-2-[(4R,4aS,5S,6R,8aR)-2-anilino-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-anilino-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 CID162802247
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name(2S)-2-[(4R,4aS,5S,6R,8aR)-2-anilino-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(Nc4ccccc4)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H35N3O3S/c1-16(24(31)29-11-13-32-14-12-29)19-9-10-26(3)15-20-22(17(2)21(26)23(19)30)28-25(33-20)27-18-7-5-4-6-8-18/h4-8,16-17,19,21,23,30H,9-15H2,1-3H3,(H,27,28)/t16-,17+,19+,21+,23-,26+/m0/s1
InChIKeyIFNLMABVMWZGNC-ZUDGQVRJSA-N
XLogP4.43
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4R,4aS,5S,6R,8aR)-2-anilino-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-anilino-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-anilino-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 162802247) is (2S)-2-[(4R,4aS,5S,6R,8aR)-2-anilino-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-anilino-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-anilino-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(Nc4ccccc4)nc3[C@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4R,4aS,5S,6R,8aR)-2-anilino-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 IFNLMABVMWZGNC-ZUDGQVRJSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-16(24(31)29-11-13-32-14-12-29)19-9-10-26(3)15-20-22(17(2)21(26)23(19)30)28-25(33-20)27-18-7-5-4-6-8-18/h4-8,16-17,19,21,23,30H,9-15H2,1-3H3,(H,27,28)/t16-,17+,19+,21+,23-,26+/m0/s1.
What are the key properties of (2S)-2-[(4R,4aS,5S,6R,8aR)-2-anilino-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-anilino-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 469.65 g/mol, XLogP of 4.43, 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-anilino-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 162802247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).