2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide

C28H40N4O5S — CID 3596559

IUPAC2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCC1(CO)C(O)CCC2(C)C(CC(=O)NCCN3CCOCC3)c3nc(Nc4cccc(O)c4)sc3CC12
InChIInChI=1S/C28H40N4O5S/c1-27-7-6-23(35)28(2,17-33)22(27)16-21-25(31-26(38-21)30-18-4-3-5-19(34)14-18)20(27)15-24(36)29-8-9-32-10-12-37-13-11-32/h3-5,14,20,22-23,33-35H,6-13,15-17H2,1-2H3,(H,29,36)(H,30,31)
InChIKeyINYMXJOHJYYBPR-UHFFFAOYSA-N
MW544.72 g/mol
LogP2.85
Rot. Bonds8

About 2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide

2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 3596559) has the molecular formula C28H40N4O5S and a molecular weight of 544.72 g/mol. Its IUPAC name is 2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID3596559
Molecular FormulaC28H40N4O5S
Molecular Weight544.72 g/mol
Exact Mass544.27
IUPAC Name2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCC1(CO)C(O)CCC2(C)C(CC(=O)NCCN3CCOCC3)c3nc(Nc4cccc(O)c4)sc3CC12
InChIInChI=1S/C28H40N4O5S/c1-27-7-6-23(35)28(2,17-33)22(27)16-21-25(31-26(38-21)30-18-4-3-5-19(34)14-18)20(27)15-24(36)29-8-9-32-10-12-37-13-11-32/h3-5,14,20,22-23,33-35H,6-13,15-17H2,1-2H3,(H,29,36)(H,30,31)
InChIKeyINYMXJOHJYYBPR-UHFFFAOYSA-N
XLogP2.85
TPSA127.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide with MolForge

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Related Compounds

N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide
CID 3837453
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,2-dimethylpropanamide
CID 11883013
N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide
CID 3327250
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 11883101
N-[7-hydroxy-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 3709998
2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide
CID 3609698
2-[2-anilino-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide
CID 4646190
N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide
CID 3866105
2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide
CID 5007022
N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide
CID 4997298
N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide
CID 3856098
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 11883078

Frequently Asked Questions

What is the IUPAC name of 2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide (CID 3596559) is 2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide is CC1(CO)C(O)CCC2(C)C(CC(=O)NCCN3CCOCC3)c3nc(Nc4cccc(O)c4)sc3CC12.
What is the InChIKey of 2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is INYMXJOHJYYBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5S/c1-27-7-6-23(35)28(2,17-33)22(27)16-21-25(31-26(38-21)30-18-4-3-5-19(34)14-18)20(27)15-24(36)29-8-9-32-10-12-37-13-11-32/h3-5,14,20,22-23,33-35H,6-13,15-17H2,1-2H3,(H,29,36)(H,30,31).
What are the key properties of 2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide?
2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 544.72 g/mol, XLogP of 2.85, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 3596559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).