(4R)-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(diethylamino)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide

C101H149N17O21S5 — CID 172964286

About (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(diethylamino)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide

(4R)-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(diethylamino)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (PubChem CID 172964286) has the molecular formula C101H149N17O21S5 and a molecular weight of 2097.74 g/mol. Its IUPAC name is (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(diethylamino)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(diethylamino)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
• PubChem CID: 172964286
• Molecular Formula: C101H149N17O21S5
• Molecular Weight: 2097.74 g/mol
• Exact Mass: 2095.97
• IUPAC Name: (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(diethylamino)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
• SMILES: CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/C)=N1)C1=CC(O)=CC(=O)C1.CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/C)=N1)c1cc(C)cc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/C)=N1)c1cc(N(CC)CC)cc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/C)=N1)c1cc(OCCCN)cc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O)=N1)c1cc(OCCOCCOCCOCC)cc(=O)o1
• InChI: InChI=1S/C24H37N3O8S.C21H32N4O3S.C20H30N4O4S.2C18H25N3O3S/c1-5-7-19(25-23(29)24(4)16-36-22(26-24)17(3)27-30)20-14-18(15-21(28)35-20)34-13-12-33-11-10-32-9-8-31-6-2;1-7-10-16(17-11-15(12-18(26)28-17)25(8-2)9-3)23-20(27)21(5)13-29-19(24-21)14(4)22-6;1-5-7-15(16-10-14(11-17(25)28-16)27-9-6-8-21)23-19(26)20(3)12-29-18(24-20)13(2)22-4;1-6-7-13(14-8-11(2)9-15(22)24-14)20-17(23)18(4)10-25-16(21-18)12(3)19-5;1-5-6-15(12-7-13(22)9-14(23)8-12)20-17(24)18(3)10-25-16(21-18)11(2)19-4/h14-15,19,30H,5-13,16H2,1-4H3,(H,25,29);11-12,16H,7-10,13H2,1-6H3,(H,23,27);10-11,15H,5-9,12,21H2,1-4H3,(H,23,26);8-9,13H,6-7,10H2,1-5H3,(H,20,23);7,9,15,22H,5-6,8,10H2,1-4H3,(H,20,24)/b27-17+;22-14+;22-13+;19-12+;19-11+/t19-,24+;16-,21+;15-,20+;13-,18+;15-,18+/m11111/s1
• InChIKey: QMLHNMCDOYBUGH-GFZPKAEBSA-N
• XLogP: 14.06
• TPSA: 522.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 48
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2097.74
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(diethylamino)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?

The IUPAC name of (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(diethylamino)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (CID 172964286) is (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(diethylamino)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.

What is the SMILES notation for (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(diethylamino)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?

The canonical SMILES for (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(diethylamino)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/C)=N1)C1=CC(O)=CC(=O)C1.CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/C)=N1)c1cc(C)cc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/C)=N1)c1cc(N(CC)CC)cc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/C)=N1)c1cc(OCCCN)cc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O)=N1)c1cc(OCCOCCOCCOCC)cc(=O)o1.

What is the InChIKey of (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(diethylamino)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?

The InChIKey is QMLHNMCDOYBUGH-GFZPKAEBSA-N. The full InChI is InChI=1S/C24H37N3O8S.C21H32N4O3S.C20H30N4O4S.2C18H25N3O3S/c1-5-7-19(25-23(29)24(4)16-36-22(26-24)17(3)27-30)20-14-18(15-21(28)35-20)34-13-12-33-11-10-32-9-8-31-6-2;1-7-10-16(17-11-15(12-18(26)28-17)25(8-2)9-3)23-20(27)21(5)13-29-19(24-21)14(4)22-6;1-5-7-15(16-10-14(11-17(25)28-16)27-9-6-8-21)23-19(26)20(3)12-29-18(24-20)13(2)22-4;1-6-7-13(14-8-11(2)9-15(22)24-14)20-17(23)18(4)10-25-16(21-18)12(3)19-5;1-5-6-15(12-7-13(22)9-14(23)8-12)20-17(24)18(3)10-25-16(21-18)11(2)19-4/h14-15,19,30H,5-13,16H2,1-4H3,(H,25,29);11-12,16H,7-10,13H2,1-6H3,(H,23,27);10-11,15H,5-9,12,21H2,1-4H3,(H,23,26);8-9,13H,6-7,10H2,1-5H3,(H,20,23);7,9,15,22H,5-6,8,10H2,1-4H3,(H,20,24)/b27-17+;22-14+;22-13+;19-12+;19-11+/t19-,24+;16-,21+;15-,20+;13-,18+;15-,18+/m11111/s1.

What are the key properties of (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(diethylamino)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?

(4R)-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(diethylamino)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide has a molecular weight of 2097.74 g/mol, XLogP of 14.06, 48 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(diethylamino)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 172964286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).