N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide

C33H39F2N3O6S — CID 5191241

About N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide (PubChem CID 5191241) has the molecular formula C33H39F2N3O6S and a molecular weight of 643.75 g/mol. Its IUPAC name is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide
• PubChem CID: 5191241
• Molecular Formula: C33H39F2N3O6S
• Molecular Weight: 643.75 g/mol
• Exact Mass: 643.25
• IUPAC Name: N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide
• SMILES: COc1ccc(CCNC(=O)CC2c3nc(NC(=O)c4c(F)cccc4F)sc3CC3C(C)(CO)C(O)CCC23C)cc1OC
• InChI: InChI=1S/C33H39F2N3O6S/c1-32-12-10-26(40)33(2,17-39)25(32)16-24-29(37-31(45-24)38-30(42)28-20(34)6-5-7-21(28)35)19(32)15-27(41)36-13-11-18-8-9-22(43-3)23(14-18)44-4/h5-9,14,19,25-26,39-40H,10-13,15-17H2,1-4H3,(H,36,41)(H,37,38,42)
• InChIKey: FVFUTJSLKXXLMN-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 130.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.75
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide?

The IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide (CID 5191241) is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide?

The canonical SMILES for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide is COc1ccc(CCNC(=O)CC2c3nc(NC(=O)c4c(F)cccc4F)sc3CC3C(C)(CO)C(O)CCC23C)cc1OC.

What is the InChIKey of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide?

The InChIKey is FVFUTJSLKXXLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N3O6S/c1-32-12-10-26(40)33(2,17-39)25(32)16-24-29(37-31(45-24)38-30(42)28-20(34)6-5-7-21(28)35)19(32)15-27(41)36-13-11-18-8-9-22(43-3)23(14-18)44-4/h5-9,14,19,25-26,39-40H,10-13,15-17H2,1-4H3,(H,36,41)(H,37,38,42).

What are the key properties of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide?

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide has a molecular weight of 643.75 g/mol, XLogP of 4.86, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 5191241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).