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]-4-tert-butylbenzamide

C33H41N3O4S — CID 4983474

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]-4-tert-butylbenzamide

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]-4-tert-butylbenzamide (PubChem CID 4983474) has the molecular formula C33H41N3O4S and a molecular weight of 575.78 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]-4-tert-butylbenzamide.

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]-4-tert-butylbenzamide
• PubChem CID: 4983474
• Molecular Formula: C33H41N3O4S
• Molecular Weight: 575.78 g/mol
• Exact Mass: 575.28
• 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]-4-tert-butylbenzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2nc3c(s2)CC2C(C)(CO)C(O)CCC2(C)C3CC(=O)Nc2ccccc2)cc1
• InChI: InChI=1S/C33H41N3O4S/c1-31(2,3)21-13-11-20(12-14-21)29(40)36-30-35-28-23(17-27(39)34-22-9-7-6-8-10-22)32(4)16-15-26(38)33(5,19-37)25(32)18-24(28)41-30/h6-14,23,25-26,37-38H,15-19H2,1-5H3,(H,34,39)(H,35,36,40)
• InChIKey: GUENQDRJQNKOJO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 111.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.78
LogP ≤ 5	6.14
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]-4-tert-butylbenzamide?

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]-4-tert-butylbenzamide (CID 4983474) 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]-4-tert-butylbenzamide.

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]-4-tert-butylbenzamide?

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]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2nc3c(s2)CC2C(C)(CO)C(O)CCC2(C)C3CC(=O)Nc2ccccc2)cc1.

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]-4-tert-butylbenzamide?

The InChIKey is GUENQDRJQNKOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-31(2,3)21-13-11-20(12-14-21)29(40)36-30-35-28-23(17-27(39)34-22-9-7-6-8-10-22)32(4)16-15-26(38)33(5,19-37)25(32)18-24(28)41-30/h6-14,23,25-26,37-38H,15-19H2,1-5H3,(H,34,39)(H,35,36,40).

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]-4-tert-butylbenzamide?

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]-4-tert-butylbenzamide has a molecular weight of 575.78 g/mol, XLogP of 6.14, 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]-4-tert-butylbenzamide is sourced from PubChem (CID 4983474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).