ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate

C19H22N4O2S — CID 167795930

IUPACethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CN2CCN(Cc3ccc(C#N)cc3)CC2)cs1
InChIInChI=1S/C19H22N4O2S/c1-2-25-19(24)18-21-17(14-26-18)13-23-9-7-22(8-10-23)12-16-5-3-15(11-20)4-6-16/h3-6,14H,2,7-10,12-13H2,1H3
InChIKeyPCCCBZZWIPBBTO-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.51
Rot. Bonds6

About ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate

ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate (PubChem CID 167795930) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate
PubChem CID167795930
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Nameethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CN2CCN(Cc3ccc(C#N)cc3)CC2)cs1
InChIInChI=1S/C19H22N4O2S/c1-2-25-19(24)18-21-17(14-26-18)13-23-9-7-22(8-10-23)12-16-5-3-15(11-20)4-6-16/h3-6,14H,2,7-10,12-13H2,1H3
InChIKeyPCCCBZZWIPBBTO-UHFFFAOYSA-N
XLogP2.51
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38775271
4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118847
ethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate
CID 47028641
ethyl 4-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-1,3-thiazole-2-carboxylate
CID 102935993
ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
CID 55457022
ethyl 4-propyl-1,3-thiazole-2-carboxylate
CID 62042144
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate
CID 62275614
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile
CID 95589691
ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate
CID 62268800
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate (CID 167795930) is ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(CN2CCN(Cc3ccc(C#N)cc3)CC2)cs1.
What is the InChIKey of ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate?
The InChIKey is PCCCBZZWIPBBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-2-25-19(24)18-21-17(14-26-18)13-23-9-7-22(8-10-23)12-16-5-3-15(11-20)4-6-16/h3-6,14H,2,7-10,12-13H2,1H3.
What are the key properties of ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate has a molecular weight of 370.48 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 167795930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).