methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate

C24H27N3O3S — CID 70809689

IUPACmethyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate
SMILESCOC(=O)c1ccc(OC)c(N2CCCN(Cc3csc(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C24H27N3O3S/c1-29-22-10-9-19(24(28)30-2)15-21(22)27-12-6-11-26(13-14-27)16-20-17-31-23(25-20)18-7-4-3-5-8-18/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3
InChIKeyNUWSILSSUBPICK-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.32
Rot. Bonds6

About methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate

methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate (PubChem CID 70809689) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate
PubChem CID70809689
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Namemethyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate
SMILESCOC(=O)c1ccc(OC)c(N2CCCN(Cc3csc(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C24H27N3O3S/c1-29-22-10-9-19(24(28)30-2)15-21(22)27-12-6-11-26(13-14-27)16-20-17-31-23(25-20)18-7-4-3-5-8-18/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3
InChIKeyNUWSILSSUBPICK-UHFFFAOYSA-N
XLogP4.32
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate with MolForge

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Related Compounds

4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 4826311
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
CID 30410977
4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809761
(3,4-dimethoxyphenyl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30463113
4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809613
4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809759
4-[[4-(2-ethoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809646
4-[4-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide
CID 86959514
4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-piperidin-1-yl-1,3-thiazole
CID 70809648
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 30411462
2-(2-methoxyphenoxy)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30086333
N,N-dimethyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 37105671

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate (CID 70809689) is methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate is COC(=O)c1ccc(OC)c(N2CCCN(Cc3csc(-c4ccccc4)n3)CC2)c1.
What is the InChIKey of methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate?
The InChIKey is NUWSILSSUBPICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-29-22-10-9-19(24(28)30-2)15-21(22)27-12-6-11-26(13-14-27)16-20-17-31-23(25-20)18-7-4-3-5-8-18/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3.
What are the key properties of methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate?
methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate has a molecular weight of 437.57 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate is sourced from PubChem (CID 70809689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).