(3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C21H21F3N4O4S — CID 163163291

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

(3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 163163291) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

• Compound Name: (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• PubChem CID: 163163291
• Molecular Formula: C21H21F3N4O4S
• Molecular Weight: 482.48 g/mol
• Exact Mass: 482.12
• IUPAC Name: (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• SMILES: O=C(NCc1cccnc1)[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/C21H21F3N4O4S/c22-21(23,24)32-13-5-3-12(4-6-13)27-20-28-16-17(30)15(29)8-14(18(16)33-20)19(31)26-10-11-2-1-7-25-9-11/h1-7,9,14-18,29-30H,8,10H2,(H,26,31)(H,27,28)/t14-,15-,16-,17+,18-/m1/s1
• InChIKey: RTCAOGLKSAFIPY-HSFUPAIVSA-N
• XLogP: 2.29
• TPSA: 116.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.48
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 163163291) is (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

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

The canonical SMILES for (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is O=C(NCc1cccnc1)[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 (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The InChIKey is RTCAOGLKSAFIPY-HSFUPAIVSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c22-21(23,24)32-13-5-3-12(4-6-13)27-20-28-16-17(30)15(29)8-14(18(16)33-20)19(31)26-10-11-2-1-7-25-9-11/h1-7,9,14-18,29-30H,8,10H2,(H,26,31)(H,27,28)/t14-,15-,16-,17+,18-/m1/s1.

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

(3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 482.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 163163291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).