(3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C24H29N3O5S — CID 40780788

About (3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 40780788) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

• Compound Name: (3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• PubChem CID: 40780788
• Molecular Formula: C24H29N3O5S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.18
• IUPAC Name: (3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• SMILES: COc1cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)N(C)Cc4ccccc4)[C@H]3S2)cc(OC)c1
• InChI: InChI=1S/C24H29N3O5S/c1-27(13-14-7-5-4-6-8-14)23(30)18-12-19(28)21(29)20-22(18)33-24(26-20)25-15-9-16(31-2)11-17(10-15)32-3/h4-11,18-22,28-29H,12-13H2,1-3H3,(H,25,26)/t18-,19+,20-,21-,22+/m0/s1
• InChIKey: FFVCFUPHXIKICE-LILSUDLASA-N
• XLogP: 2.36
• TPSA: 103.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The IUPAC name of (3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 40780788) is (3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

What is the SMILES notation for (3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The canonical SMILES for (3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is COc1cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)N(C)Cc4ccccc4)[C@H]3S2)cc(OC)c1.

What is the InChIKey of (3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The InChIKey is FFVCFUPHXIKICE-LILSUDLASA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-27(13-14-7-5-4-6-8-14)23(30)18-12-19(28)21(29)20-22(18)33-24(26-20)25-15-9-16(31-2)11-17(10-15)32-3/h4-11,18-22,28-29H,12-13H2,1-3H3,(H,25,26)/t18-,19+,20-,21-,22+/m0/s1.

What are the key properties of (3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

(3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 40780788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).