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

C21H20F3N3O4S — CID 163010803

IUPAC(3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-phenyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(Nc1ccccc1)[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/C21H20F3N3O4S/c22-21(23,24)31-13-8-6-12(7-9-13)26-20-27-16-17(29)15(28)10-14(18(16)32-20)19(30)25-11-4-2-1-3-5-11/h1-9,14-18,28-29H,10H2,(H,25,30)(H,26,27)/t14-,15-,16-,17+,18-/m1/s1
InChIKeyMKJBOBNRWQHCAX-HSFUPAIVSA-N
MW467.47 g/mol
LogP3.22
Rot. Bonds4

About (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-phenyl-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-phenyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 163010803) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-phenyl-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-phenyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID163010803
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name(3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-phenyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(Nc1ccccc1)[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/C21H20F3N3O4S/c22-21(23,24)31-13-8-6-12(7-9-13)26-20-27-16-17(29)15(28)10-14(18(16)32-20)19(30)25-11-4-2-1-3-5-11/h1-9,14-18,28-29H,10H2,(H,25,30)(H,26,27)/t14-,15-,16-,17+,18-/m1/s1
InChIKeyMKJBOBNRWQHCAX-HSFUPAIVSA-N
XLogP3.22
TPSA103.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74451461
N-(2-acetamidoethyl)-4,5-dihydroxy-2-(4-methoxyanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163121589
(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-2-(4-methoxyanilino)-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780780
(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163146114
(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163163834
(5R)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 705129
2-amino-N-[4-(trifluoromethoxy)phenyl]cyclopentane-1-carboxamide
CID 64818115
5-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-3-carboxamide
CID 75975436
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
(3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991433
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
(2S)-1-(benzenesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-2-carboxamide
CID 2648500

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-phenyl-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-phenyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 163010803) is (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-phenyl-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-phenyl-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-phenyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is O=C(Nc1ccccc1)[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-phenyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is MKJBOBNRWQHCAX-HSFUPAIVSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c22-21(23,24)31-13-8-6-12(7-9-13)26-20-27-16-17(29)15(28)10-14(18(16)32-20)19(30)25-11-4-2-1-3-5-11/h1-9,14-18,28-29H,10H2,(H,25,30)(H,26,27)/t14-,15-,16-,17+,18-/m1/s1.
What are the key properties of (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-phenyl-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-phenyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 467.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-phenyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 163010803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).