2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C19H23N5O3S2 — CID 163138958

IUPAC2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(C)c1ccc(NC2=NC3C(O)C(O)CC(C(=O)Nc4nccs4)C3S2)cc1
InChIInChI=1S/C19H23N5O3S2/c1-24(2)11-5-3-10(4-6-11)21-19-22-14-15(26)13(25)9-12(16(14)29-19)17(27)23-18-20-7-8-28-18/h3-8,12-16,25-26H,9H2,1-2H3,(H,21,22)(H,20,23,27)
InChIKeyJAXUXMZUJVDUAB-UHFFFAOYSA-N
MW433.56 g/mol
LogP1.84
Rot. Bonds4

About 2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 163138958) has the molecular formula C19H23N5O3S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID163138958
Molecular FormulaC19H23N5O3S2
Molecular Weight433.56 g/mol
Exact Mass433.12
IUPAC Name2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(C)c1ccc(NC2=NC3C(O)C(O)CC(C(=O)Nc4nccs4)C3S2)cc1
InChIInChI=1S/C19H23N5O3S2/c1-24(2)11-5-3-10(4-6-11)21-19-22-14-15(26)13(25)9-12(16(14)29-19)17(27)23-18-20-7-8-28-18/h3-8,12-16,25-26H,9H2,1-2H3,(H,21,22)(H,20,23,27)
InChIKeyJAXUXMZUJVDUAB-UHFFFAOYSA-N
XLogP1.84
TPSA110.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74736835
2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 73147391
(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 162810872
1-N,2-N-bis[4-(dimethylamino)phenyl]cyclopropane-1,2-dicarboxamide
CID 109143918
(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 842623
4-[methyl-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]oxolane-3-carboxylic acid
CID 66235387
N-[4-(1,3-thiazol-2-ylcarbamoylamino)phenyl]acetamide
CID 47148362
3-[4-(dimethylamino)phenyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]prop-2-enamide
CID 71882865
1-methyl-1-phenyl-3-(1,3-thiazol-2-yl)urea
CID 34880183
cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41097683
(1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720494
(1R,6R)-6-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 28976910

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of 2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 163138958) is 2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for 2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for 2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is CN(C)c1ccc(NC2=NC3C(O)C(O)CC(C(=O)Nc4nccs4)C3S2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is JAXUXMZUJVDUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S2/c1-24(2)11-5-3-10(4-6-11)21-19-22-14-15(26)13(25)9-12(16(14)29-19)17(27)23-18-20-7-8-28-18/h3-8,12-16,25-26H,9H2,1-2H3,(H,21,22)(H,20,23,27).
What are the key properties of 2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 1.84, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 163138958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).