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

C27H37N3O3S — CID 162813727

IUPAC(2S)-2-[(4R,4aS,5S,6S,8aR)-2-(benzylamino)-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(NCc4ccccc4)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C27H37N3O3S/c1-17(25(32)30-11-13-33-14-12-30)20-9-10-27(3)15-21-23(18(2)22(27)24(20)31)29-26(34-21)28-16-19-7-5-4-6-8-19/h4-8,17-18,20,22,24,31H,9-16H2,1-3H3,(H,28,29)/t17-,18+,20-,22+,24-,27+/m0/s1
InChIKeyKOIFXRKVUBRIBI-FPBKQGHRSA-N
MW483.68 g/mol
LogP4.30
Rot. Bonds5

About (2S)-2-[(4R,4aS,5S,6S,8aR)-2-(benzylamino)-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,6S,8aR)-2-(benzylamino)-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 162813727) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is (2S)-2-[(4R,4aS,5S,6S,8aR)-2-(benzylamino)-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,6S,8aR)-2-(benzylamino)-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 CID162813727
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC Name(2S)-2-[(4R,4aS,5S,6S,8aR)-2-(benzylamino)-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(NCc4ccccc4)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C27H37N3O3S/c1-17(25(32)30-11-13-33-14-12-30)20-9-10-27(3)15-21-23(18(2)22(27)24(20)31)29-26(34-21)28-16-19-7-5-4-6-8-19/h4-8,17-18,20,22,24,31H,9-16H2,1-3H3,(H,28,29)/t17-,18+,20-,22+,24-,27+/m0/s1
InChIKeyKOIFXRKVUBRIBI-FPBKQGHRSA-N
XLogP4.30
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,4aS,5S,6S,8aR)-2-(benzylamino)-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,6S,8aR)-2-(benzylamino)-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 162813727) is (2S)-2-[(4R,4aS,5S,6S,8aR)-2-(benzylamino)-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,6S,8aR)-2-(benzylamino)-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,6S,8aR)-2-(benzylamino)-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(NCc4ccccc4)nc3[C@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4R,4aS,5S,6S,8aR)-2-(benzylamino)-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 KOIFXRKVUBRIBI-FPBKQGHRSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-17(25(32)30-11-13-33-14-12-30)20-9-10-27(3)15-21-23(18(2)22(27)24(20)31)29-26(34-21)28-16-19-7-5-4-6-8-19/h4-8,17-18,20,22,24,31H,9-16H2,1-3H3,(H,28,29)/t17-,18+,20-,22+,24-,27+/m0/s1.
What are the key properties of (2S)-2-[(4R,4aS,5S,6S,8aR)-2-(benzylamino)-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,6S,8aR)-2-(benzylamino)-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 483.68 g/mol, XLogP of 4.30, 5 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,6S,8aR)-2-(benzylamino)-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 162813727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).