2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid

C57H68N10O10S3 — CID 159739885

About 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid

2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid (PubChem CID 159739885) has the molecular formula C57H68N10O10S3 and a molecular weight of 1149.43 g/mol. Its IUPAC name is 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid
• PubChem CID: 159739885
• Molecular Formula: C57H68N10O10S3
• Molecular Weight: 1149.43 g/mol
• Exact Mass: 1148.43
• IUPAC Name: 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)O)s2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1CC(=O)c1ncc(N2CCCCC2)s1.Nc1ccc(-c2ccoc2)cc1CC(=O)c1ncc(N2CCNCC2)s1
• InChI: InChI=1S/C25H29N3O4S.C19H20N4O2S.C13H19N3O4S/c1-25(2,3)32-24(30)27-20-8-7-17(18-9-12-31-16-18)13-19(20)14-21(29)23-26-15-22(33-23)28-10-5-4-6-11-28;20-16-2-1-13(14-3-8-25-12-14)9-15(16)10-17(24)19-22-11-18(26-19)23-6-4-21-5-7-23;1-13(2,3)20-12(19)16-6-4-15(5-7-16)9-8-14-10(21-9)11(17)18/h7-9,12-13,15-16H,4-6,10-11,14H2,1-3H3,(H,27,30);1-3,8-9,11-12,21H,4-7,10,20H2;8H,4-7H2,1-3H3,(H,17,18)
• InChIKey: NCHWYELQIKQUEH-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 252.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.43
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?

The IUPAC name of 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid (CID 159739885) is 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid.

What is the SMILES notation for 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?

The canonical SMILES for 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)O)s2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1CC(=O)c1ncc(N2CCCCC2)s1.Nc1ccc(-c2ccoc2)cc1CC(=O)c1ncc(N2CCNCC2)s1.

What is the InChIKey of 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?

The InChIKey is NCHWYELQIKQUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S.C19H20N4O2S.C13H19N3O4S/c1-25(2,3)32-24(30)27-20-8-7-17(18-9-12-31-16-18)13-19(20)14-21(29)23-26-15-22(33-23)28-10-5-4-6-11-28;20-16-2-1-13(14-3-8-25-12-14)9-15(16)10-17(24)19-22-11-18(26-19)23-6-4-21-5-7-23;1-13(2,3)20-12(19)16-6-4-15(5-7-16)9-8-14-10(21-9)11(17)18/h7-9,12-13,15-16H,4-6,10-11,14H2,1-3H3,(H,27,30);1-3,8-9,11-12,21H,4-7,10,20H2;8H,4-7H2,1-3H3,(H,17,18).

What are the key properties of 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?

2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 1149.43 g/mol, XLogP of 10.88, 13 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 159739885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).