4-butyl-N,N-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;ethyl 3-(dimethylamino)benzoate;ethyl 3-ethylbenzoate;ethyl 2-ethylpyridine-4-carboxylate;ethyl 3-(methylamino)-1,2-oxazole-5-carboxylate;ethyl 1-methyl-3-(methylamino)pyrazole-5-carboxylate;methyl 1-ethyl-4-(methylamino)pyrrole-2-carboxylate;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate;methyl 1-methyl-4-(methylamino)pyrrole-2-carboxylate

C₈₇H₁₂₅N₁₅O₁₈S — CID 158867716

About 4-butyl-N,N-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;ethyl 3-(dimethylamino)benzoate;ethyl 3-ethylbenzoate;ethyl 2-ethylpyridine-4-carboxylate;ethyl 3-(methylamino)-1,2-oxazole-5-carboxylate;ethyl 1-methyl-3-(methylamino)pyrazole-5-carboxylate;methyl 1-ethyl-4-(methylamino)pyrrole-2-carboxylate;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate;methyl 1-methyl-4-(methylamino)pyrrole-2-carboxylate

4-butyl-N,N-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;ethyl 3-(dimethylamino)benzoate;ethyl 3-ethylbenzoate;ethyl 2-ethylpyridine-4-carboxylate;ethyl 3-(methylamino)-1,2-oxazole-5-carboxylate;ethyl 1-methyl-3-(methylamino)pyrazole-5-carboxylate;methyl 1-ethyl-4-(methylamino)pyrrole-2-carboxylate;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate;methyl 1-methyl-4-(methylamino)pyrrole-2-carboxylate (PubChem CID 158867716) has the molecular formula C₈₇H₁₂₅N₁₅O₁₈S and a molecular weight of 1701.11 g/mol. Its IUPAC name is 4-butyl-N,N-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;ethyl 3-(dimethylamino)benzoate;ethyl 3-ethylbenzoate;ethyl 2-ethylpyridine-4-carboxylate;ethyl 3-(methylamino)-1,2-oxazole-5-carboxylate;ethyl 1-methyl-3-(methylamino)pyrazole-5-carboxylate;methyl 1-ethyl-4-(methylamino)pyrrole-2-carboxylate;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate;methyl 1-methyl-4-(methylamino)pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 4-butyl-N,N-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;ethyl 3-(dimethylamino)benzoate;ethyl 3-ethylbenzoate;ethyl 2-ethylpyridine-4-carboxylate;ethyl 3-(methylamino)-1,2-oxazole-5-carboxylate;ethyl 1-methyl-3-(methylamino)pyrazole-5-carboxylate;methyl 1-ethyl-4-(methylamino)pyrrole-2-carboxylate;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate;methyl 1-methyl-4-(methylamino)pyrrole-2-carboxylate
• PubChem CID: 158867716
• Molecular Formula: C₈₇H₁₂₅N₁₅O₁₈S
• Molecular Weight: 1701.11 g/mol
• Exact Mass: 1699.90
• IUPAC Name: 4-butyl-N,N-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;ethyl 3-(dimethylamino)benzoate;ethyl 3-ethylbenzoate;ethyl 2-ethylpyridine-4-carboxylate;ethyl 3-(methylamino)-1,2-oxazole-5-carboxylate;ethyl 1-methyl-3-(methylamino)pyrazole-5-carboxylate;methyl 1-ethyl-4-(methylamino)pyrrole-2-carboxylate;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate;methyl 1-methyl-4-(methylamino)pyrrole-2-carboxylate
• SMILES: CCCCc1nc(NC)sc1C(=O)N(C)C.CCOC(=O)c1cc(NC)nn1C.CCOC(=O)c1cc(NC)no1.CCOC(=O)c1cccc(CC)c1.CCOC(=O)c1cccc(N(C)C)c1.CCOC(=O)c1ccnc(CC)c1.CCn1cc(NC)cc1C(=O)OC.CNc1cc(C(=O)OC)n(C)c1.COC(=O)c1ccc2c(c1)CN(C)CC2
• InChI: InChI=1S/C12H15NO2.C11H19N3OS.C11H15NO2.C11H14O2.C10H13NO2.C9H14N2O2.C8H13N3O2.C8H12N2O2.C7H10N2O3/c1-13-6-5-9-3-4-10(12(14)15-2)7-11(9)8-13;1-5-6-7-8-9(10(15)14(3)4)16-11(12-2)13-8;1-4-14-11(13)9-6-5-7-10(8-9)12(2)3;1-3-9-6-5-7-10(8-9)11(12)13-4-2;1-3-9-7-8(5-6-11-9)10(12)13-4-2;1-4-11-6-7(10-2)5-8(11)9(12)13-3;1-4-13-8(12)6-5-7(9-2)10-11(6)3;1-9-6-4-7(8(11)12-3)10(2)5-6;1-3-11-7(10)5-4-6(8-2)9-12-5/h3-4,7H,5-6,8H2,1-2H3;5-7H2,1-4H3,(H,12,13);5-8H,4H2,1-3H3;5-8H,3-4H2,1-2H3;5-7H,3-4H2,1-2H3;5-6,10H,4H2,1-3H3;5H,4H2,1-3H3,(H,9,10);4-5,9H,1-3H3;4H,3H2,1-2H3,(H,8,9)
• InChIKey: JBLJFMSSLSENMA-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 376.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1701.11
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N,N-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;ethyl 3-(dimethylamino)benzoate;ethyl 3-ethylbenzoate;ethyl 2-ethylpyridine-4-carboxylate;ethyl 3-(methylamino)-1,2-oxazole-5-carboxylate;ethyl 1-methyl-3-(methylamino)pyrazole-5-carboxylate;methyl 1-ethyl-4-(methylamino)pyrrole-2-carboxylate;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate;methyl 1-methyl-4-(methylamino)pyrrole-2-carboxylate?

The IUPAC name of 4-butyl-N,N-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;ethyl 3-(dimethylamino)benzoate;ethyl 3-ethylbenzoate;ethyl 2-ethylpyridine-4-carboxylate;ethyl 3-(methylamino)-1,2-oxazole-5-carboxylate;ethyl 1-methyl-3-(methylamino)pyrazole-5-carboxylate;methyl 1-ethyl-4-(methylamino)pyrrole-2-carboxylate;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate;methyl 1-methyl-4-(methylamino)pyrrole-2-carboxylate (CID 158867716) is 4-butyl-N,N-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;ethyl 3-(dimethylamino)benzoate;ethyl 3-ethylbenzoate;ethyl 2-ethylpyridine-4-carboxylate;ethyl 3-(methylamino)-1,2-oxazole-5-carboxylate;ethyl 1-methyl-3-(methylamino)pyrazole-5-carboxylate;methyl 1-ethyl-4-(methylamino)pyrrole-2-carboxylate;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate;methyl 1-methyl-4-(methylamino)pyrrole-2-carboxylate.

What is the SMILES notation for 4-butyl-N,N-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;ethyl 3-(dimethylamino)benzoate;ethyl 3-ethylbenzoate;ethyl 2-ethylpyridine-4-carboxylate;ethyl 3-(methylamino)-1,2-oxazole-5-carboxylate;ethyl 1-methyl-3-(methylamino)pyrazole-5-carboxylate;methyl 1-ethyl-4-(methylamino)pyrrole-2-carboxylate;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate;methyl 1-methyl-4-(methylamino)pyrrole-2-carboxylate?

The canonical SMILES for 4-butyl-N,N-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;ethyl 3-(dimethylamino)benzoate;ethyl 3-ethylbenzoate;ethyl 2-ethylpyridine-4-carboxylate;ethyl 3-(methylamino)-1,2-oxazole-5-carboxylate;ethyl 1-methyl-3-(methylamino)pyrazole-5-carboxylate;methyl 1-ethyl-4-(methylamino)pyrrole-2-carboxylate;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate;methyl 1-methyl-4-(methylamino)pyrrole-2-carboxylate is CCCCc1nc(NC)sc1C(=O)N(C)C.CCOC(=O)c1cc(NC)nn1C.CCOC(=O)c1cc(NC)no1.CCOC(=O)c1cccc(CC)c1.CCOC(=O)c1cccc(N(C)C)c1.CCOC(=O)c1ccnc(CC)c1.CCn1cc(NC)cc1C(=O)OC.CNc1cc(C(=O)OC)n(C)c1.COC(=O)c1ccc2c(c1)CN(C)CC2.

What is the InChIKey of 4-butyl-N,N-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;ethyl 3-(dimethylamino)benzoate;ethyl 3-ethylbenzoate;ethyl 2-ethylpyridine-4-carboxylate;ethyl 3-(methylamino)-1,2-oxazole-5-carboxylate;ethyl 1-methyl-3-(methylamino)pyrazole-5-carboxylate;methyl 1-ethyl-4-(methylamino)pyrrole-2-carboxylate;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate;methyl 1-methyl-4-(methylamino)pyrrole-2-carboxylate?

The InChIKey is JBLJFMSSLSENMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.C11H19N3OS.C11H15NO2.C11H14O2.C10H13NO2.C9H14N2O2.C8H13N3O2.C8H12N2O2.C7H10N2O3/c1-13-6-5-9-3-4-10(12(14)15-2)7-11(9)8-13;1-5-6-7-8-9(10(15)14(3)4)16-11(12-2)13-8;1-4-14-11(13)9-6-5-7-10(8-9)12(2)3;1-3-9-6-5-7-10(8-9)11(12)13-4-2;1-3-9-7-8(5-6-11-9)10(12)13-4-2;1-4-11-6-7(10-2)5-8(11)9(12)13-3;1-4-13-8(12)6-5-7(9-2)10-11(6)3;1-9-6-4-7(8(11)12-3)10(2)5-6;1-3-11-7(10)5-4-6(8-2)9-12-5/h3-4,7H,5-6,8H2,1-2H3;5-7H2,1-4H3,(H,12,13);5-8H,4H2,1-3H3;5-8H,3-4H2,1-2H3;5-7H,3-4H2,1-2H3;5-6,10H,4H2,1-3H3;5H,4H2,1-3H3,(H,9,10);4-5,9H,1-3H3;4H,3H2,1-2H3,(H,8,9).

What are the key properties of 4-butyl-N,N-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;ethyl 3-(dimethylamino)benzoate;ethyl 3-ethylbenzoate;ethyl 2-ethylpyridine-4-carboxylate;ethyl 3-(methylamino)-1,2-oxazole-5-carboxylate;ethyl 1-methyl-3-(methylamino)pyrazole-5-carboxylate;methyl 1-ethyl-4-(methylamino)pyrrole-2-carboxylate;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate;methyl 1-methyl-4-(methylamino)pyrrole-2-carboxylate?

4-butyl-N,N-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;ethyl 3-(dimethylamino)benzoate;ethyl 3-ethylbenzoate;ethyl 2-ethylpyridine-4-carboxylate;ethyl 3-(methylamino)-1,2-oxazole-5-carboxylate;ethyl 1-methyl-3-(methylamino)pyrazole-5-carboxylate;methyl 1-ethyl-4-(methylamino)pyrrole-2-carboxylate;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate;methyl 1-methyl-4-(methylamino)pyrrole-2-carboxylate has a molecular weight of 1701.11 g/mol, XLogP of 13.59, 26 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N,N-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;ethyl 3-(dimethylamino)benzoate;ethyl 3-ethylbenzoate;ethyl 2-ethylpyridine-4-carboxylate;ethyl 3-(methylamino)-1,2-oxazole-5-carboxylate;ethyl 1-methyl-3-(methylamino)pyrazole-5-carboxylate;methyl 1-ethyl-4-(methylamino)pyrrole-2-carboxylate;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate;methyl 1-methyl-4-(methylamino)pyrrole-2-carboxylate is sourced from PubChem (CID 158867716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158867716 — identifiers, structure, computed properties (public domain)

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