4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C21H27F3N4O5S — CID 74579784

IUPAC4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NCCN1CCOCC1)C1CC(O)C(O)C2N=C(Nc3ccc(OC(F)(F)F)cc3)SC12
InChIInChI=1S/C21H27F3N4O5S/c22-21(23,24)33-13-3-1-12(2-4-13)26-20-27-16-17(30)15(29)11-14(18(16)34-20)19(31)25-5-6-28-7-9-32-10-8-28/h1-4,14-18,29-30H,5-11H2,(H,25,31)(H,26,27)
InChIKeyDEBBIEJZYMYRKD-UHFFFAOYSA-N
MW504.53 g/mol
LogP1.03
Rot. Bonds6

About 4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 74579784) has the molecular formula C21H27F3N4O5S and a molecular weight of 504.53 g/mol. Its IUPAC name is 4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID74579784
Molecular FormulaC21H27F3N4O5S
Molecular Weight504.53 g/mol
Exact Mass504.17
IUPAC Name4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NCCN1CCOCC1)C1CC(O)C(O)C2N=C(Nc3ccc(OC(F)(F)F)cc3)SC12
InChIInChI=1S/C21H27F3N4O5S/c22-21(23,24)33-13-3-1-12(2-4-13)26-20-27-16-17(30)15(29)11-14(18(16)34-20)19(31)25-5-6-28-7-9-32-10-8-28/h1-4,14-18,29-30H,5-11H2,(H,25,31)(H,26,27)
InChIKeyDEBBIEJZYMYRKD-UHFFFAOYSA-N
XLogP1.03
TPSA115.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-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-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-[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 4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of 4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 74579784) is 4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for 4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for 4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is O=C(NCCN1CCOCC1)C1CC(O)C(O)C2N=C(Nc3ccc(OC(F)(F)F)cc3)SC12.
What is the InChIKey of 4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is DEBBIEJZYMYRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O5S/c22-21(23,24)33-13-3-1-12(2-4-13)26-20-27-16-17(30)15(29)11-14(18(16)34-20)19(31)25-5-6-28-7-9-32-10-8-28/h1-4,14-18,29-30H,5-11H2,(H,25,31)(H,26,27).
What are the key properties of 4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 504.53 g/mol, XLogP of 1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 74579784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).