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

C23H25N3O2S — CID 30410977

IUPACmethyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C23H25N3O2S/c1-28-23(27)20-9-5-6-18(14-20)15-25-10-12-26(13-11-25)16-21-17-29-22(24-21)19-7-3-2-4-8-19/h2-9,14,17H,10-13,15-16H2,1H3
InChIKeyOCARFKHLFJACDO-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.91
Rot. Bonds6

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

methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate (PubChem CID 30410977) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
PubChem CID30410977
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Namemethyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C23H25N3O2S/c1-28-23(27)20-9-5-6-18(14-20)15-25-10-12-26(13-11-25)16-21-17-29-22(24-21)19-7-3-2-4-8-19/h2-9,14,17H,10-13,15-16H2,1H3
InChIKeyOCARFKHLFJACDO-UHFFFAOYSA-N
XLogP3.91
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate
CID 70809689
4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 22195276
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 30411462
methyl 3-[[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 134011276
2,2-dimethyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 37274617
[3-(dimethylamino)phenyl]-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30086319
N-(1-methoxypropan-2-yl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 134049511
(3,4-dimethoxyphenyl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30463113
2-(methylamino)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 120703470
3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid
CID 136550112
4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-(3-methylphenyl)-1,3-thiazole
CID 17375794
phenyl-[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
CID 16605883

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate (CID 30410977) is methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)c1.
What is the InChIKey of methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is OCARFKHLFJACDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-28-23(27)20-9-5-6-18(14-20)15-25-10-12-26(13-11-25)16-21-17-29-22(24-21)19-7-3-2-4-8-19/h2-9,14,17H,10-13,15-16H2,1H3.
What are the key properties of methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate?
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 407.54 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 30410977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).