N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide

C27H33F2N3O3S — CID 11866750

About N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide

N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide (PubChem CID 11866750) has the molecular formula C27H33F2N3O3S and a molecular weight of 517.64 g/mol. Its IUPAC name is N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide
• PubChem CID: 11866750
• Molecular Formula: C27H33F2N3O3S
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.22
• IUPAC Name: N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide
• SMILES: C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)c4c(F)cccc4F)nc3[C@@H](C)[C@@H]2[C@H]1O
• InChI: InChI=1S/C27H33F2N3O3S/c1-6-12-32(5)25(35)14(2)16-10-11-27(4)13-19-22(15(3)21(27)23(16)33)30-26(36-19)31-24(34)20-17(28)8-7-9-18(20)29/h6-9,14-16,21,23,33H,1,10-13H2,2-5H3,(H,30,31,34)/t14-,15-,16+,21+,23-,27+/m0/s1
• InChIKey: CMMLFOAQIMNHPC-CIQULOKRSA-N
• XLogP: 5.01
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide?

The IUPAC name of N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide (CID 11866750) is N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide?

The canonical SMILES for N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide is C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)c4c(F)cccc4F)nc3[C@@H](C)[C@@H]2[C@H]1O.

What is the InChIKey of N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide?

The InChIKey is CMMLFOAQIMNHPC-CIQULOKRSA-N. The full InChI is InChI=1S/C27H33F2N3O3S/c1-6-12-32(5)25(35)14(2)16-10-11-27(4)13-19-22(15(3)21(27)23(16)33)30-26(36-19)31-24(34)20-17(28)8-7-9-18(20)29/h6-9,14-16,21,23,33H,1,10-13H2,2-5H3,(H,30,31,34)/t14-,15-,16+,21+,23-,27+/m0/s1.

What are the key properties of N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide?

N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide has a molecular weight of 517.64 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 11866750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).