(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

C18H22F3N3O4S — CID 40780682

IUPAC(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
SMILESCOCCNC(=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/C18H22F3N3O4S/c1-28-6-5-22-16(27)11-8-12(25)14(26)13-15(11)29-17(24-13)23-10-4-2-3-9(7-10)18(19,20)21/h2-4,7,11-15,25-26H,5-6,8H2,1H3,(H,22,27)(H,23,24)/t11-,12+,13-,14-,15+/m0/s1
InChIKeyZMEZWXNPOOEALR-AIEDFZFUSA-N
MW433.45 g/mol
LogP1.46
Rot. Bonds5

About (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

(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 (PubChem CID 40780682) has the molecular formula C18H22F3N3O4S and a molecular weight of 433.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40780682
Molecular FormulaC18H22F3N3O4S
Molecular Weight433.45 g/mol
Exact Mass433.13
IUPAC Name(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
SMILESCOCCNC(=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/C18H22F3N3O4S/c1-28-6-5-22-16(27)11-8-12(25)14(26)13-15(11)29-17(24-13)23-10-4-2-3-9(7-10)18(19,20)21/h2-4,7,11-15,25-26H,5-6,8H2,1H3,(H,22,27)(H,23,24)/t11-,12+,13-,14-,15+/m0/s1
InChIKeyZMEZWXNPOOEALR-AIEDFZFUSA-N
XLogP1.46
TPSA103.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 25390585
1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 26744714
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780764
[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone
CID 40780864
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780767
(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780782
1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 40780880
(3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941234
(3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941294
(3aS,4R,5R,7R,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 25390539
(3aS,4R,5R,7R,7aR)-N-cyclopentyl-4,5-dihydroxy-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 26744711
(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991427

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCNC(=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)-4,5-dihydroxy-N-(2-methoxyethyl)-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is ZMEZWXNPOOEALR-AIEDFZFUSA-N. The full InChI is InChI=1S/C18H22F3N3O4S/c1-28-6-5-22-16(27)11-8-12(25)14(26)13-15(11)29-17(24-13)23-10-4-2-3-9(7-10)18(19,20)21/h2-4,7,11-15,25-26H,5-6,8H2,1H3,(H,22,27)(H,23,24)/t11-,12+,13-,14-,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.45 g/mol, XLogP of 1.46, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40780682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).