ethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate

C22H32N6O3S — CID 70881064

IUPACethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCC[C@@H](C)C2)nc1-c1cnc(N2CCN(CCO)CC2)cn1
InChIInChI=1S/C22H32N6O3S/c1-3-31-21(30)20-19(25-22(32-20)28-6-4-5-16(2)15-28)17-13-24-18(14-23-17)27-9-7-26(8-10-27)11-12-29/h13-14,16,29H,3-12,15H2,1-2H3/t16-/m1/s1
InChIKeyYFSWKZHTGKDPFG-MRXNPFEDSA-N
MW460.60 g/mol
LogP2.13
Rot. Bonds7

About ethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate

ethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 70881064) has the molecular formula C22H32N6O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is ethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID70881064
Molecular FormulaC22H32N6O3S
Molecular Weight460.60 g/mol
Exact Mass460.23
IUPAC Nameethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCC[C@@H](C)C2)nc1-c1cnc(N2CCN(CCO)CC2)cn1
InChIInChI=1S/C22H32N6O3S/c1-3-31-21(30)20-19(25-22(32-20)28-6-4-5-16(2)15-28)17-13-24-18(14-23-17)27-9-7-26(8-10-27)11-12-29/h13-14,16,29H,3-12,15H2,1-2H3/t16-/m1/s1
InChIKeyYFSWKZHTGKDPFG-MRXNPFEDSA-N
XLogP2.13
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-amino-4-(5-methylpyrazin-2-yl)-1,3-thiazole-5-carboxylate
CID 59864655
Ethyl 2-amino-4-(pyrazin-2-yl)thiazole-5-carboxylate
CID 59864748
2-Piperidin-1-yl-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid
CID 70831338
ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate
CID 70881056
ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate
CID 70881060
ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
CID 70881062
Ethyl 4-[5-[4-[2-(diethylamino)ethyl]piperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate
CID 70881063
ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
CID 70881065
2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid
CID 70881066
4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 70881068
ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(piperidin-3-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
CID 70881069
Ethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate
CID 70881070

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 70881064) is ethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCC[C@@H](C)C2)nc1-c1cnc(N2CCN(CCO)CC2)cn1.
What is the InChIKey of ethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is YFSWKZHTGKDPFG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H32N6O3S/c1-3-31-21(30)20-19(25-22(32-20)28-6-4-5-16(2)15-28)17-13-24-18(14-23-17)27-9-7-26(8-10-27)11-12-29/h13-14,16,29H,3-12,15H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70881064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).