methyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate

C36H33N3O3S — CID 59434121

IUPACmethyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate
SMILESCOC(=O)Cc1coc2cc(NCc3ccc(CN(CCc4ccccc4)c4nc(-c5ccccc5)cs4)cc3)ccc12
InChIInChI=1S/C36H33N3O3S/c1-41-35(40)20-30-24-42-34-21-31(16-17-32(30)34)37-22-27-12-14-28(15-13-27)23-39(19-18-26-8-4-2-5-9-26)36-38-33(25-43-36)29-10-6-3-7-11-29/h2-17,21,24-25,37H,18-20,22-23H2,1H3
InChIKeyHLUROFHIPVAJMT-UHFFFAOYSA-N
MW587.75 g/mol
LogP8.13
Rot. Bonds12

About methyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate

methyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate (PubChem CID 59434121) has the molecular formula C36H33N3O3S and a molecular weight of 587.75 g/mol. Its IUPAC name is methyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate
PubChem CID59434121
Molecular FormulaC36H33N3O3S
Molecular Weight587.75 g/mol
Exact Mass587.22
IUPAC Namemethyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate
SMILESCOC(=O)Cc1coc2cc(NCc3ccc(CN(CCc4ccccc4)c4nc(-c5ccccc5)cs4)cc3)ccc12
InChIInChI=1S/C36H33N3O3S/c1-41-35(40)20-30-24-42-34-21-31(16-17-32(30)34)37-22-27-12-14-28(15-13-27)23-39(19-18-26-8-4-2-5-9-26)36-38-33(25-43-36)29-10-6-3-7-11-29/h2-17,21,24-25,37H,18-20,22-23H2,1H3
InChIKeyHLUROFHIPVAJMT-UHFFFAOYSA-N
XLogP8.13
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.75
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate with MolForge

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Related Compounds

methyl 3-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3-pyridinyl]propanoate
CID 23157350
2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate
CID 23157471
2-[7-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3,4-dihydro-2H-chromen-4-yl]acetaldehyde
CID 143103865
2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 23850668
methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate
CID 23143298
2-(6-methyl-1-benzofuran-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2598479
methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate
CID 68883515
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid
CID 23852033
2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23849178
3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 20775959
2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 11526771
3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775951

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate (CID 59434121) is methyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate is COC(=O)Cc1coc2cc(NCc3ccc(CN(CCc4ccccc4)c4nc(-c5ccccc5)cs4)cc3)ccc12.
What is the InChIKey of methyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate?
The InChIKey is HLUROFHIPVAJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O3S/c1-41-35(40)20-30-24-42-34-21-31(16-17-32(30)34)37-22-27-12-14-28(15-13-27)23-39(19-18-26-8-4-2-5-9-26)36-38-33(25-43-36)29-10-6-3-7-11-29/h2-17,21,24-25,37H,18-20,22-23H2,1H3.
What are the key properties of methyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate has a molecular weight of 587.75 g/mol, XLogP of 8.13, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 59434121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).