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

C20H28N6O2S — CID 70881099

IUPACethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCC[C@@H](C)C2)nc1-c1cnc(N2CCNCC2)cn1
InChIInChI=1S/C20H28N6O2S/c1-3-28-19(27)18-17(24-20(29-18)26-8-4-5-14(2)13-26)15-11-23-16(12-22-15)25-9-6-21-7-10-25/h11-12,14,21H,3-10,13H2,1-2H3/t14-/m1/s1
InChIKeyZRPNMVFQBVLOTR-CQSZACIVSA-N
MW416.55 g/mol
LogP2.42
Rot. Bonds5

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

ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 70881099) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate
PubChem CID70881099
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC Nameethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCC[C@@H](C)C2)nc1-c1cnc(N2CCNCC2)cn1
InChIInChI=1S/C20H28N6O2S/c1-3-28-19(27)18-17(24-20(29-18)26-8-4-5-14(2)13-26)15-11-23-16(12-22-15)25-9-6-21-7-10-25/h11-12,14,21H,3-10,13H2,1-2H3/t14-/m1/s1
InChIKeyZRPNMVFQBVLOTR-CQSZACIVSA-N
XLogP2.42
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 70881152
ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate
CID 70881056
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-[(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 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 60528785
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 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-piperidin-1-yl-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate
CID 70881073
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate (CID 70881099) is ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCC[C@@H](C)C2)nc1-c1cnc(N2CCNCC2)cn1.
What is the InChIKey of ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is ZRPNMVFQBVLOTR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28N6O2S/c1-3-28-19(27)18-17(24-20(29-18)26-8-4-5-14(2)13-26)15-11-23-16(12-22-15)25-9-6-21-7-10-25/h11-12,14,21H,3-10,13H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate?
ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 416.55 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70881099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).