(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

C23H27N3O5S — CID 40780727

IUPAC(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
SMILESCOc1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCc4ccccc4OC)[C@H]3S2)cc1
InChIInChI=1S/C23H27N3O5S/c1-30-15-9-7-14(8-10-15)25-23-26-19-20(28)17(27)11-16(21(19)32-23)22(29)24-12-13-5-3-4-6-18(13)31-2/h3-10,16-17,19-21,27-28H,11-12H2,1-2H3,(H,24,29)(H,25,26)/t16-,17+,19-,20-,21+/m0/s1
InChIKeyDJIFDARZKVQDOZ-YZUZWNONSA-N
MW457.55 g/mol
LogP2.01
Rot. Bonds6

About (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

(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 (PubChem CID 40780727) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40780727
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(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
SMILESCOc1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCc4ccccc4OC)[C@H]3S2)cc1
InChIInChI=1S/C23H27N3O5S/c1-30-15-9-7-14(8-10-15)25-23-26-19-20(28)17(27)11-16(21(19)32-23)22(29)24-12-13-5-3-4-6-18(13)31-2/h3-10,16-17,19-21,27-28H,11-12H2,1-2H3,(H,24,29)(H,25,26)/t16-,17+,19-,20-,21+/m0/s1
InChIKeyDJIFDARZKVQDOZ-YZUZWNONSA-N
XLogP2.01
TPSA112.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780734
1-N-(4-acetamidophenyl)-2-N-[(2-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109136494
trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 800075
6-(4-methoxyanilino)-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109370328
2-N-(2-methoxyethyl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109132921
N-[(2-methoxyphenyl)methyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
CID 110681294
2-(4-methoxyanilino)-N-[(2-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109306303
2-N-[(2-methoxyphenyl)methyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109136490
trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945107
cis-(1S,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945106
3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736811
4-hydroxy-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 43120719

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCc4ccccc4OC)[C@H]3S2)cc1.
What is the InChIKey of (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?
The InChIKey is DJIFDARZKVQDOZ-YZUZWNONSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-30-15-9-7-14(8-10-15)25-23-26-19-20(28)17(27)11-16(21(19)32-23)22(29)24-12-13-5-3-4-6-18(13)31-2/h3-10,16-17,19-21,27-28H,11-12H2,1-2H3,(H,24,29)(H,25,26)/t16-,17+,19-,20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.55 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40780727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).