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

C21H30N6O2S — CID 70881152

IUPACethyl 4-[5-[(3R)-3-methylpiperazin-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[C@H](C)C2)cn1
InChIInChI=1S/C21H30N6O2S/c1-4-29-20(28)19-18(25-21(30-19)27-8-5-6-14(2)12-27)16-10-24-17(11-23-16)26-9-7-22-15(3)13-26/h10-11,14-15,22H,4-9,12-13H2,1-3H3/t14-,15-/m1/s1
InChIKeyVSCXMNKXIVKZLN-HUUCEWRRSA-N
MW430.58 g/mol
LogP2.81
Rot. Bonds5

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

ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 70881152) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID70881152
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC Nameethyl 4-[5-[(3R)-3-methylpiperazin-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[C@H](C)C2)cn1
InChIInChI=1S/C21H30N6O2S/c1-4-29-20(28)19-18(25-21(30-19)27-8-5-6-14(2)12-27)16-10-24-17(11-23-16)26-9-7-22-15(3)13-26/h10-11,14-15,22H,4-9,12-13H2,1-3H3/t14-,15-/m1/s1
InChIKeyVSCXMNKXIVKZLN-HUUCEWRRSA-N
XLogP2.81
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[5-[(3R)-3-methylpiperazin-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-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate
CID 70881099
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,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
CID 58074927
ethyl 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 60528785
4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 70881092
ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate
CID 59402602
ethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate
CID 58075102
ethyl 2-piperidin-1-yl-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate
CID 70881073
ethyl 5-methyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4293981
ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
CID 59402515
ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-(4-pentan-3-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-thiazole-5-carboxylate
CID 59402583
ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
CID 59402492

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 70881152) is ethyl 4-[5-[(3R)-3-methylpiperazin-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-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-[5-[(3R)-3-methylpiperazin-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[C@H](C)C2)cn1.
What is the InChIKey of ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is VSCXMNKXIVKZLN-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H30N6O2S/c1-4-29-20(28)19-18(25-21(30-19)27-8-5-6-14(2)12-27)16-10-24-17(11-23-16)26-9-7-22-15(3)13-26/h10-11,14-15,22H,4-9,12-13H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 430.58 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70881152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).