2-[2-amino-5-(furan-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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 161197017

IUPAC2-[2-amino-5-(furan-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)O)s2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccco2)cc1CC(=O)c1ncc(N2CCCCC2)s1.Nc1ccc(-c2ccco2)cc1CC(=O)c1ncc(N2CCNCC2)s1
InChIInChI=1S/C25H29N3O4S.C19H20N4O2S.C13H19N3O4S/c1-25(2,3)32-24(30)27-19-10-9-17(21-8-7-13-31-21)14-18(19)15-20(29)23-26-16-22(33-23)28-11-5-4-6-12-28;20-15-4-3-13(17-2-1-9-25-17)10-14(15)11-16(24)19-22-12-18(26-19)23-7-5-21-6-8-23;1-13(2,3)20-12(19)16-6-4-15(5-7-16)9-8-14-10(21-9)11(17)18/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,27,30);1-4,9-10,12,21H,5-8,11,20H2;8H,4-7H2,1-3H3,(H,17,18)
InChIKeyUUMBUEWZSRQUDM-UHFFFAOYSA-N
MW1149.43 g/mol
LogP10.88
Rot. Bonds13

About 2-[2-amino-5-(furan-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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 161197017) has the molecular formula C57H68N10O10S3 and a molecular weight of 1149.43 g/mol. Its IUPAC name is 2-[2-amino-5-(furan-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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 Name2-[2-amino-5-(furan-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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 CID161197017
Molecular FormulaC57H68N10O10S3
Molecular Weight1149.43 g/mol
Exact Mass1148.43
IUPAC Name2-[2-amino-5-(furan-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)O)s2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccco2)cc1CC(=O)c1ncc(N2CCCCC2)s1.Nc1ccc(-c2ccco2)cc1CC(=O)c1ncc(N2CCNCC2)s1
InChIInChI=1S/C25H29N3O4S.C19H20N4O2S.C13H19N3O4S/c1-25(2,3)32-24(30)27-19-10-9-17(21-8-7-13-31-21)14-18(19)15-20(29)23-26-16-22(33-23)28-11-5-4-6-12-28;20-15-4-3-13(17-2-1-9-25-17)10-14(15)11-16(24)19-22-12-18(26-19)23-7-5-21-6-8-23;1-13(2,3)20-12(19)16-6-4-15(5-7-16)9-8-14-10(21-9)11(17)18/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,27,30);1-4,9-10,12,21H,5-8,11,20H2;8H,4-7H2,1-3H3,(H,17,18)
InChIKeyUUMBUEWZSRQUDM-UHFFFAOYSA-N
XLogP10.88
TPSA252.03 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.43
LogP ≤ 510.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[2-amino-5-(furan-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(furan-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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 161197017) is 2-[2-amino-5-(furan-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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(-c2ccco2)cc1CC(=O)c1ncc(N2CCCCC2)s1.Nc1ccc(-c2ccco2)cc1CC(=O)c1ncc(N2CCNCC2)s1.
What is the InChIKey of 2-[2-amino-5-(furan-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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 UUMBUEWZSRQUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S.C19H20N4O2S.C13H19N3O4S/c1-25(2,3)32-24(30)27-19-10-9-17(21-8-7-13-31-21)14-18(19)15-20(29)23-26-16-22(33-23)28-11-5-4-6-12-28;20-15-4-3-13(17-2-1-9-25-17)10-14(15)11-16(24)19-22-12-18(26-19)23-7-5-21-6-8-23;1-13(2,3)20-12(19)16-6-4-15(5-7-16)9-8-14-10(21-9)11(17)18/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,27,30);1-4,9-10,12,21H,5-8,11,20H2;8H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-amino-5-(furan-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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-2-yl)phenyl]-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl N-[4-(furan-2-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 161197017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).