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

C23H24F3N3O3S — CID 11940069

IUPAC(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc(C(F)(F)F)c3)S[C@@H]21
InChIInChI=1S/C23H24F3N3O3S/c1-29(12-13-6-3-2-4-7-13)21(32)16-11-17(30)19(31)18-20(16)33-22(28-18)27-15-9-5-8-14(10-15)23(24,25)26/h2-10,16-20,30-31H,11-12H2,1H3,(H,27,28)/t16-,17+,18-,19-,20+/m0/s1
InChIKeyVAZPPTBPNHUOBC-LJDSDSDDSA-N
MW479.52 g/mol
LogP3.36
Rot. Bonds4

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

(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 11940069) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID11940069
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc(C(F)(F)F)c3)S[C@@H]21
InChIInChI=1S/C23H24F3N3O3S/c1-29(12-13-6-3-2-4-7-13)21(32)16-11-17(30)19(31)18-20(16)33-22(28-18)27-15-9-5-8-14(10-15)23(24,25)26/h2-10,16-20,30-31H,11-12H2,1H3,(H,27,28)/t16-,17+,18-,19-,20+/m0/s1
InChIKeyVAZPPTBPNHUOBC-LJDSDSDDSA-N
XLogP3.36
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 11940069) is (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[3-(trifluoromethyl)anilino]-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-4,5-dihydroxy-N-methyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is CN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc(C(F)(F)F)c3)S[C@@H]21.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is VAZPPTBPNHUOBC-LJDSDSDDSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c1-29(12-13-6-3-2-4-7-13)21(32)16-11-17(30)19(31)18-20(16)33-22(28-18)27-15-9-5-8-14(10-15)23(24,25)26/h2-10,16-20,30-31H,11-12H2,1H3,(H,27,28)/t16-,17+,18-,19-,20+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 479.52 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 11940069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).