(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-5H-1,3-thiazole-4-carboxamide

C82H116N12O16S4 — CID 172934518

About (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-5H-1,3-thiazole-4-carboxamide

(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 172934518) has the molecular formula C82H116N12O16S4 and a molecular weight of 1654.17 g/mol. Its IUPAC name is (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-5H-1,3-thiazole-4-carboxamide
• PubChem CID: 172934518
• Molecular Formula: C82H116N12O16S4
• Molecular Weight: 1654.17 g/mol
• Exact Mass: 1652.75
• IUPAC Name: (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-5H-1,3-thiazole-4-carboxamide
• SMILES: C=CCO/N=C(\C)C1=N[C@](C)(C(=O)N[C@H](CCC)c2cc(OC)cc(=O)o2)CS1.C=Cc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/C)=N2)oc(=O)c1.CCCCCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/C)=N2)oc(=O)c1.CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/C)=N1)c1cc(OCC)cc(=O)o1
• InChI: InChI=1S/C24H37N3O4S.C20H27N3O5S.C19H27N3O4S.C19H25N3O3S/c1-6-8-9-10-11-13-30-18-14-20(31-21(28)15-18)19(12-7-2)26-23(29)24(4)16-32-22(27-24)17(3)25-5;1-6-8-15(16-10-14(26-5)11-17(24)28-16)21-19(25)20(4)12-29-18(22-20)13(3)23-27-9-7-2;1-6-8-14(15-9-13(25-7-2)10-16(23)26-15)21-18(24)19(4)11-27-17(22-19)12(3)20-5;1-6-8-14(15-9-13(7-2)10-16(23)25-15)21-18(24)19(4)11-26-17(22-19)12(3)20-5/h14-15,19H,6-13,16H2,1-5H3,(H,26,29);7,10-11,15H,2,6,8-9,12H2,1,3-5H3,(H,21,25);9-10,14H,6-8,11H2,1-5H3,(H,21,24);7,9-10,14H,2,6,8,11H2,1,3-5H3,(H,21,24)/b25-17+;23-13+;2*20-12+/t19-,24+;15-,20+;2*14-,19+/m1111/s1
• InChIKey: NAUGXFVTMLRPJC-OITGFCGMSA-N
• XLogP: 14.25
• TPSA: 373.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1654.17
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-5H-1,3-thiazole-4-carboxamide?

The IUPAC name of (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-5H-1,3-thiazole-4-carboxamide (CID 172934518) is (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-5H-1,3-thiazole-4-carboxamide.

What is the SMILES notation for (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-5H-1,3-thiazole-4-carboxamide?

The canonical SMILES for (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-5H-1,3-thiazole-4-carboxamide is C=CCO/N=C(\C)C1=N[C@](C)(C(=O)N[C@H](CCC)c2cc(OC)cc(=O)o2)CS1.C=Cc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/C)=N2)oc(=O)c1.CCCCCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/C)=N2)oc(=O)c1.CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/C)=N1)c1cc(OCC)cc(=O)o1.

What is the InChIKey of (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-5H-1,3-thiazole-4-carboxamide?

The InChIKey is NAUGXFVTMLRPJC-OITGFCGMSA-N. The full InChI is InChI=1S/C24H37N3O4S.C20H27N3O5S.C19H27N3O4S.C19H25N3O3S/c1-6-8-9-10-11-13-30-18-14-20(31-21(28)15-18)19(12-7-2)26-23(29)24(4)16-32-22(27-24)17(3)25-5;1-6-8-15(16-10-14(26-5)11-17(24)28-16)21-19(25)20(4)12-29-18(22-20)13(3)23-27-9-7-2;1-6-8-14(15-9-13(25-7-2)10-16(23)26-15)21-18(24)19(4)11-27-17(22-19)12(3)20-5;1-6-8-14(15-9-13(7-2)10-16(23)25-15)21-18(24)19(4)11-26-17(22-19)12(3)20-5/h14-15,19H,6-13,16H2,1-5H3,(H,26,29);7,10-11,15H,2,6,8-9,12H2,1,3-5H3,(H,21,25);9-10,14H,6-8,11H2,1-5H3,(H,21,24);7,9-10,14H,2,6,8,11H2,1,3-5H3,(H,21,24)/b25-17+;23-13+;2*20-12+/t19-,24+;15-,20+;2*14-,19+/m1111/s1.

What are the key properties of (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-5H-1,3-thiazole-4-carboxamide?

(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 1654.17 g/mol, XLogP of 14.25, 38 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-ethoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 172934518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).