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

C22H22F3N3O4S — CID 162812745

IUPAC(3aR,4R,5R,7S,7aR)-N-benzyl-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NCc1ccccc1)[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/C22H22F3N3O4S/c23-22(24,25)32-14-8-6-13(7-9-14)27-21-28-17-18(30)16(29)10-15(19(17)33-21)20(31)26-11-12-4-2-1-3-5-12/h1-9,15-19,29-30H,10-11H2,(H,26,31)(H,27,28)/t15-,16-,17-,18+,19-/m1/s1
InChIKeyIFIOWBUNZJWXMY-IEWDOMPSSA-N
MW481.50 g/mol
LogP2.90
Rot. Bonds5

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

(3aR,4R,5R,7S,7aR)-N-benzyl-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 162812745) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is (3aR,4R,5R,7S,7aR)-N-benzyl-4,5-dihydroxy-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)-N-benzyl-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID162812745
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name(3aR,4R,5R,7S,7aR)-N-benzyl-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NCc1ccccc1)[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/C22H22F3N3O4S/c23-22(24,25)32-14-8-6-13(7-9-14)27-21-28-17-18(30)16(29)10-15(19(17)33-21)20(31)26-11-12-4-2-1-3-5-12/h1-9,15-19,29-30H,10-11H2,(H,26,31)(H,27,28)/t15-,16-,17-,18+,19-/m1/s1
InChIKeyIFIOWBUNZJWXMY-IEWDOMPSSA-N
XLogP2.90
TPSA103.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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)-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-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780682
(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 (3aR,4R,5R,7S,7aR)-N-benzyl-4,5-dihydroxy-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)-N-benzyl-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 162812745) is (3aR,4R,5R,7S,7aR)-N-benzyl-4,5-dihydroxy-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)-N-benzyl-4,5-dihydroxy-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)-N-benzyl-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is O=C(NCc1ccccc1)[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)-N-benzyl-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is IFIOWBUNZJWXMY-IEWDOMPSSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c23-22(24,25)32-14-8-6-13(7-9-14)27-21-28-17-18(30)16(29)10-15(19(17)33-21)20(31)26-11-12-4-2-1-3-5-12/h1-9,15-19,29-30H,10-11H2,(H,26,31)(H,27,28)/t15-,16-,17-,18+,19-/m1/s1.
What are the key properties of (3aR,4R,5R,7S,7aR)-N-benzyl-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aR,4R,5R,7S,7aR)-N-benzyl-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 2.90, 5 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)-N-benzyl-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 162812745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).