(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C21H27F3N4O5S — CID 28991447

About (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 28991447) has the molecular formula C21H27F3N4O5S and a molecular weight of 504.53 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

• Compound Name: (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• PubChem CID: 28991447
• Molecular Formula: C21H27F3N4O5S
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.17
• IUPAC Name: (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• SMILES: O=C(NCCN1CCOCC1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(OC(F)(F)F)cc3)S[C@@H]21
• InChI: InChI=1S/C21H27F3N4O5S/c22-21(23,24)33-13-3-1-12(2-4-13)26-20-27-16-17(30)15(29)11-14(18(16)34-20)19(31)25-5-6-28-7-9-32-10-8-28/h1-4,14-18,29-30H,5-11H2,(H,25,31)(H,26,27)/t14-,15+,16-,17-,18+/m0/s1
• InChIKey: DEBBIEJZYMYRKD-FLXSYLCISA-N
• XLogP: 1.03
• TPSA: 115.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 28991447) is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

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

The canonical SMILES for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is O=C(NCCN1CCOCC1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(OC(F)(F)F)cc3)S[C@@H]21.

What is the InChIKey of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The InChIKey is DEBBIEJZYMYRKD-FLXSYLCISA-N. The full InChI is InChI=1S/C21H27F3N4O5S/c22-21(23,24)33-13-3-1-12(2-4-13)26-20-27-16-17(30)15(29)11-14(18(16)34-20)19(31)25-5-6-28-7-9-32-10-8-28/h1-4,14-18,29-30H,5-11H2,(H,25,31)(H,26,27)/t14-,15+,16-,17-,18+/m0/s1.

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

(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 504.53 g/mol, XLogP of 1.03, 6 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)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 28991447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).