(3aR,4R,5R,7R,7aR)-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 163138959

IUPAC(3aR,4R,5R,7R,7aR)-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
SMILESCN(C)c1ccc(NC2=N[C@@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)Nc4nccs4)[C@H]3S2)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)/t12-,13+,14+,15-,16+/m0/s1
InChIKeyJAXUXMZUJVDUAB-CQJMVSDSSA-N
MW433.56 g/mol
LogP1.84
Rot. Bonds4

About (3aR,4R,5R,7R,7aR)-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

(3aR,4R,5R,7R,7aR)-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 163138959) has the molecular formula C19H23N5O3S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is (3aR,4R,5R,7R,7aR)-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 Name(3aR,4R,5R,7R,7aR)-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 CID163138959
Molecular FormulaC19H23N5O3S2
Molecular Weight433.56 g/mol
Exact Mass433.12
IUPAC Name(3aR,4R,5R,7R,7aR)-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
SMILESCN(C)c1ccc(NC2=N[C@@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)Nc4nccs4)[C@H]3S2)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)/t12-,13+,14+,15-,16+/m0/s1
InChIKeyJAXUXMZUJVDUAB-CQJMVSDSSA-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'}

Analyze (3aR,4R,5R,7R,7aR)-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 with MolForge

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Related Compounds

(3aR,4R,6R,7R,7aR)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940070
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11940072
(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11943587
(3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780795
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780799
3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 73147418
4,5-dihydroxy-2-(4-methoxyanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 73147420
2-(4-chloroanilino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 73149645
2-anilino-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74736873
4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74736876
(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163120862
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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7R,7aR)-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 (3aR,4R,5R,7R,7aR)-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 163138959) is (3aR,4R,5R,7R,7aR)-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 (3aR,4R,5R,7R,7aR)-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 (3aR,4R,5R,7R,7aR)-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=N[C@@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)Nc4nccs4)[C@H]3S2)cc1.
What is the InChIKey of (3aR,4R,5R,7R,7aR)-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-CQJMVSDSSA-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)/t12-,13+,14+,15-,16+/m0/s1.
What are the key properties of (3aR,4R,5R,7R,7aR)-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?
(3aR,4R,5R,7R,7aR)-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 (3aR,4R,5R,7R,7aR)-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 163138959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).