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

C25H24N4O2S — CID 47017402

IUPACmethyl 4-phenyl-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(CN2CCN(c3nccs3)CC2)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C25H24N4O2S/c1-31-24(30)23-21(17-28-12-14-29(15-13-28)25-26-11-16-32-25)27-20-10-6-5-9-19(20)22(23)18-7-3-2-4-8-18/h2-11,16H,12-15,17H2,1H3
InChIKeyVEPTXMHYLZSAMD-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.47
Rot. Bonds5

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

methyl 4-phenyl-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]quinoline-3-carboxylate (PubChem CID 47017402) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is methyl 4-phenyl-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-phenyl-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]quinoline-3-carboxylate
PubChem CID47017402
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Namemethyl 4-phenyl-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(CN2CCN(c3nccs3)CC2)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C25H24N4O2S/c1-31-24(30)23-21(17-28-12-14-29(15-13-28)25-26-11-16-32-25)27-20-10-6-5-9-19(20)22(23)18-7-3-2-4-8-18/h2-11,16H,12-15,17H2,1H3
InChIKeyVEPTXMHYLZSAMD-UHFFFAOYSA-N
XLogP4.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]quinoline-3-carboxylate?
The IUPAC name of methyl 4-phenyl-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]quinoline-3-carboxylate (CID 47017402) is methyl 4-phenyl-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-phenyl-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]quinoline-3-carboxylate?
The canonical SMILES for methyl 4-phenyl-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]quinoline-3-carboxylate is COC(=O)c1c(CN2CCN(c3nccs3)CC2)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of methyl 4-phenyl-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]quinoline-3-carboxylate?
The InChIKey is VEPTXMHYLZSAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-31-24(30)23-21(17-28-12-14-29(15-13-28)25-26-11-16-32-25)27-20-10-6-5-9-19(20)22(23)18-7-3-2-4-8-18/h2-11,16H,12-15,17H2,1H3.
What are the key properties of methyl 4-phenyl-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]quinoline-3-carboxylate?
methyl 4-phenyl-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]quinoline-3-carboxylate has a molecular weight of 444.56 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]quinoline-3-carboxylate is sourced from PubChem (CID 47017402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).