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

C29H32FN3O4S — CID 3854663

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

N-[4-(2-anilino-2-oxoethyl)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide (PubChem CID 3854663) has the molecular formula C29H32FN3O4S and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[4-(2-anilino-2-oxoethyl)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[4-(2-anilino-2-oxoethyl)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide
• PubChem CID: 3854663
• Molecular Formula: C29H32FN3O4S
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-[4-(2-anilino-2-oxoethyl)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide
• SMILES: CC1(CO)C(O)CCC2(C)C(CC(=O)Nc3ccccc3)c3nc(NC(=O)c4cccc(F)c4)sc3CC12
• InChI: InChI=1S/C29H32FN3O4S/c1-28-12-11-23(35)29(2,16-34)22(28)15-21-25(20(28)14-24(36)31-19-9-4-3-5-10-19)32-27(38-21)33-26(37)17-7-6-8-18(30)13-17/h3-10,13,20,22-23,34-35H,11-12,14-16H2,1-2H3,(H,31,36)(H,32,33,37)
• InChIKey: KXBYDLZNOBXRIL-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 111.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-(2-anilino-2-oxoethyl)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide (CID 3854663) is N-[4-(2-anilino-2-oxoethyl)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide.

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

The canonical SMILES for N-[4-(2-anilino-2-oxoethyl)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide is CC1(CO)C(O)CCC2(C)C(CC(=O)Nc3ccccc3)c3nc(NC(=O)c4cccc(F)c4)sc3CC12.

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

The InChIKey is KXBYDLZNOBXRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4S/c1-28-12-11-23(35)29(2,16-34)22(28)15-21-25(20(28)14-24(36)31-19-9-4-3-5-10-19)32-27(38-21)33-26(37)17-7-6-8-18(30)13-17/h3-10,13,20,22-23,34-35H,11-12,14-16H2,1-2H3,(H,31,36)(H,32,33,37).

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

N-[4-(2-anilino-2-oxoethyl)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide has a molecular weight of 537.66 g/mol, XLogP of 4.98, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-anilino-2-oxoethyl)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 3854663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).