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

C23H34N4O5S — CID 28991452

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

(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-piperidin-1-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 28991452) has the molecular formula C23H34N4O5S and a molecular weight of 478.62 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-piperidin-1-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

• Compound Name: (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-piperidin-1-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• PubChem CID: 28991452
• Molecular Formula: C23H34N4O5S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.22
• IUPAC Name: (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-piperidin-1-ylethyl)-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)NCCN4CCCCC4)[C@H]3S2)cc(OC)c1
• InChI: InChI=1S/C23H34N4O5S/c1-31-15-10-14(11-16(12-15)32-2)25-23-26-19-20(29)18(28)13-17(21(19)33-23)22(30)24-6-9-27-7-4-3-5-8-27/h10-12,17-21,28-29H,3-9,13H2,1-2H3,(H,24,30)(H,25,26)/t17-,18+,19-,20-,21+/m0/s1
• InChIKey: YSUMOZGQHBAZKP-HGJUEJDCSA-N
• XLogP: 1.30
• TPSA: 115.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-piperidin-1-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 28991452) is (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-piperidin-1-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

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

The canonical SMILES for (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-piperidin-1-ylethyl)-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)NCCN4CCCCC4)[C@H]3S2)cc(OC)c1.

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

The InChIKey is YSUMOZGQHBAZKP-HGJUEJDCSA-N. The full InChI is InChI=1S/C23H34N4O5S/c1-31-15-10-14(11-16(12-15)32-2)25-23-26-19-20(29)18(28)13-17(21(19)33-23)22(30)24-6-9-27-7-4-3-5-8-27/h10-12,17-21,28-29H,3-9,13H2,1-2H3,(H,24,30)(H,25,26)/t17-,18+,19-,20-,21+/m0/s1.

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

(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-piperidin-1-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-piperidin-1-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 28991452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).