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

C23H24F3N3O4S — CID 40780794

IUPAC(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[4-(trifluoromethoxy)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(Nc3ccc(OC(F)(F)F)cc3)S[C@@H]21
InChIInChI=1S/C23H24F3N3O4S/c1-29(12-13-5-3-2-4-6-13)21(32)16-11-17(30)19(31)18-20(16)34-22(28-18)27-14-7-9-15(10-8-14)33-23(24,25)26/h2-10,16-20,30-31H,11-12H2,1H3,(H,27,28)/t16-,17+,18-,19-,20+/m0/s1
InChIKeyFCKJWZCLGAOMGN-LJDSDSDDSA-N
MW495.52 g/mol
LogP3.24
Rot. Bonds5

About (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 40780794) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-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)-N-benzyl-4,5-dihydroxy-N-methyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID40780794
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC Name(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[4-(trifluoromethoxy)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(Nc3ccc(OC(F)(F)F)cc3)S[C@@H]21
InChIInChI=1S/C23H24F3N3O4S/c1-29(12-13-5-3-2-4-6-13)21(32)16-11-17(30)19(31)18-20(16)34-22(28-18)27-14-7-9-15(10-8-14)33-23(24,25)26/h2-10,16-20,30-31H,11-12H2,1H3,(H,27,28)/t16-,17+,18-,19-,20+/m0/s1
InChIKeyFCKJWZCLGAOMGN-LJDSDSDDSA-N
XLogP3.24
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941173
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11940074
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941239
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941244
(3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941286
(3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941289
(3aS,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-N-cyclopentyl-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 26744713
(3aS,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(2-piperidin-1-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991454
(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780691
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-[(2-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780727
(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
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780695

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-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)-N-benzyl-4,5-dihydroxy-N-methyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 40780794) is (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-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)-N-benzyl-4,5-dihydroxy-N-methyl-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)-N-benzyl-4,5-dihydroxy-N-methyl-2-[4-(trifluoromethoxy)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(Nc3ccc(OC(F)(F)F)cc3)S[C@@H]21.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is FCKJWZCLGAOMGN-LJDSDSDDSA-N. The full InChI is InChI=1S/C23H24F3N3O4S/c1-29(12-13-5-3-2-4-6-13)21(32)16-11-17(30)19(31)18-20(16)34-22(28-18)27-14-7-9-15(10-8-14)33-23(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-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 495.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 40780794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).