1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide

C22H30N4O6S — CID 74736961

IUPAC1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
SMILESCOc1cc(NC2=NC3C(O)C(O)CC(C(=O)N4CCC(C(N)=O)CC4)C3S2)cc(OC)c1
InChIInChI=1S/C22H30N4O6S/c1-31-13-7-12(8-14(9-13)32-2)24-22-25-17-18(28)16(27)10-15(19(17)33-22)21(30)26-5-3-11(4-6-26)20(23)29/h7-9,11,15-19,27-28H,3-6,10H2,1-2H3,(H2,23,29)(H,24,25)
InChIKeyWPKMCJILRAJOHB-UHFFFAOYSA-N
MW478.57 g/mol
LogP0.42
Rot. Bonds5

About 1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide

1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide (PubChem CID 74736961) has the molecular formula C22H30N4O6S and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
PubChem CID74736961
Molecular FormulaC22H30N4O6S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Name1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
SMILESCOc1cc(NC2=NC3C(O)C(O)CC(C(=O)N4CCC(C(N)=O)CC4)C3S2)cc(OC)c1
InChIInChI=1S/C22H30N4O6S/c1-31-13-7-12(8-14(9-13)32-2)24-22-25-17-18(28)16(27)10-15(19(17)33-22)21(30)26-5-3-11(4-6-26)20(23)29/h7-9,11,15-19,27-28H,3-6,10H2,1-2H3,(H2,23,29)(H,24,25)
InChIKeyWPKMCJILRAJOHB-UHFFFAOYSA-N
XLogP0.42
TPSA146.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3aR,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 162984253
1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 163176713
[2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone
CID 73149647
1-[3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide
CID 74736960
1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide
CID 800272
(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
trans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 146134663
(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
1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032599
(3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 162813755
1-(5-methoxypyrimidin-2-yl)piperidine-4-carboxamide
CID 154883318
(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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide (CID 74736961) is 1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide is COc1cc(NC2=NC3C(O)C(O)CC(C(=O)N4CCC(C(N)=O)CC4)C3S2)cc(OC)c1.
What is the InChIKey of 1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
The InChIKey is WPKMCJILRAJOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6S/c1-31-13-7-12(8-14(9-13)32-2)24-22-25-17-18(28)16(27)10-15(19(17)33-22)21(30)26-5-3-11(4-6-26)20(23)29/h7-9,11,15-19,27-28H,3-6,10H2,1-2H3,(H2,23,29)(H,24,25).
What are the key properties of 1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 0.42, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 74736961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).