bis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate

C38H36N8O8S2 — CID 87218051

IUPACbis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate
SMILESCN(CCc1ccccn1)c1sc(NC(=O)COC(=O)/C=C/C(=O)OCC(=O)Nc2nc(-c3ccco3)c(N(C)CCc3ccccn3)s2)nc1-c1ccco1
InChIInChI=1S/C38H36N8O8S2/c1-45(19-15-25-9-3-5-17-39-25)35-33(27-11-7-21-51-27)43-37(55-35)41-29(47)23-53-31(49)13-14-32(50)54-24-30(48)42-38-44-34(28-12-8-22-52-28)36(56-38)46(2)20-16-26-10-4-6-18-40-26/h3-14,17-18,21-22H,15-16,19-20,23-24H2,1-2H3,(H,41,43,47)(H,42,44,48)/b14-13+
InChIKeyYCGHKMPTCTXNJN-BUHFOSPRSA-N
MW796.89 g/mol
LogP5.49
Rot. Bonds18

About bis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate

bis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate (PubChem CID 87218051) has the molecular formula C38H36N8O8S2 and a molecular weight of 796.89 g/mol. Its IUPAC name is bis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate
PubChem CID87218051
Molecular FormulaC38H36N8O8S2
Molecular Weight796.89 g/mol
Exact Mass796.21
IUPAC Namebis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate
SMILESCN(CCc1ccccn1)c1sc(NC(=O)COC(=O)/C=C/C(=O)OCC(=O)Nc2nc(-c3ccco3)c(N(C)CCc3ccccn3)s2)nc1-c1ccco1
InChIInChI=1S/C38H36N8O8S2/c1-45(19-15-25-9-3-5-17-39-25)35-33(27-11-7-21-51-27)43-37(55-35)41-29(47)23-53-31(49)13-14-32(50)54-24-30(48)42-38-44-34(28-12-8-22-52-28)36(56-38)46(2)20-16-26-10-4-6-18-40-26/h3-14,17-18,21-22H,15-16,19-20,23-24H2,1-2H3,(H,41,43,47)(H,42,44,48)/b14-13+
InChIKeyYCGHKMPTCTXNJN-BUHFOSPRSA-N
XLogP5.49
TPSA195.12 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.89
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate with MolForge

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Related Compounds

N-[4-(furan-2-yl)-5-[hydroxy(oxan-4-yl)methyl]-1,3-thiazol-2-yl]-2-pyridin-2-ylacetamide
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N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 7916665
4-(furan-2-yl)-5-N-(2-methoxyethyl)-5-N-methyl-1,3-thiazole-2,5-diamine
CID 23144559
N-[4-(furan-2-yl)-5-pyridin-4-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 23144733
4-[methyl(2-pyridin-2-ylethyl)amino]butanehydrazide
CID 63572869
N-(4-methoxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]acetamide
CID 17408677
ethane;N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143678158
N-[4-(furan-2-yl)-5-iodo-1,3-thiazol-2-yl]benzamide
CID 23144669
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 23831474
N-[4-(furan-2-yl)-5-(pyridine-2-carbonyl)-1,3-thiazol-2-yl]-2-methylpyrimidine-5-carboxamide
CID 87275513
1-[4-methyl-2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-5-yl]ethanol
CID 62752452
N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-2-(2-fluorophenyl)acetamide
CID 9328717

Frequently Asked Questions

What is the IUPAC name of bis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate (CID 87218051) is bis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate is CN(CCc1ccccn1)c1sc(NC(=O)COC(=O)/C=C/C(=O)OCC(=O)Nc2nc(-c3ccco3)c(N(C)CCc3ccccn3)s2)nc1-c1ccco1.
What is the InChIKey of bis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate?
The InChIKey is YCGHKMPTCTXNJN-BUHFOSPRSA-N. The full InChI is InChI=1S/C38H36N8O8S2/c1-45(19-15-25-9-3-5-17-39-25)35-33(27-11-7-21-51-27)43-37(55-35)41-29(47)23-53-31(49)13-14-32(50)54-24-30(48)42-38-44-34(28-12-8-22-52-28)36(56-38)46(2)20-16-26-10-4-6-18-40-26/h3-14,17-18,21-22H,15-16,19-20,23-24H2,1-2H3,(H,41,43,47)(H,42,44,48)/b14-13+.
What are the key properties of bis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate?
bis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate has a molecular weight of 796.89 g/mol, XLogP of 5.49, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[[4-(furan-2-yl)-5-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate is sourced from PubChem (CID 87218051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).