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

C21H23N3O3S — CID 30411462

IUPACmethyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CN1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H23N3O3S/c1-26-21(25)19-17(7-12-27-19)13-23-8-10-24(11-9-23)14-18-15-28-20(22-18)16-5-3-2-4-6-16/h2-7,12,15H,8-11,13-14H2,1H3
InChIKeyMLFAWQHTJIECFF-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.51
Rot. Bonds6

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

methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate (PubChem CID 30411462) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
PubChem CID30411462
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Namemethyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CN1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H23N3O3S/c1-26-21(25)19-17(7-12-27-19)13-23-8-10-24(11-9-23)14-18-15-28-20(22-18)16-5-3-2-4-6-16/h2-7,12,15H,8-11,13-14H2,1H3
InChIKeyMLFAWQHTJIECFF-UHFFFAOYSA-N
XLogP3.51
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3-phenylfuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 24655305
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
CID 30410977
methyl 3-[[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate
CID 134011388
methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 78897308
2,2-dimethyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 37274617
2-(methylamino)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 120703470
N-(1-methoxypropan-2-yl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 134049511
methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate
CID 70809689
4-amino-3-methoxy-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 120595004
2-(2-methoxyphenoxy)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30086333
phenyl-[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
CID 16605883
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 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate (CID 30411462) is methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1occc1CN1CCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is MLFAWQHTJIECFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-26-21(25)19-17(7-12-27-19)13-23-8-10-24(11-9-23)14-18-15-28-20(22-18)16-5-3-2-4-6-16/h2-7,12,15H,8-11,13-14H2,1H3.
What are the key properties of methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate?
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]furan-2-carboxylate is sourced from PubChem (CID 30411462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).