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

C20H28N6O2S — CID 70881056

IUPACethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCCCC2)nc1-c1cnc(N2CCN[C@H](C)C2)cn1
InChIInChI=1S/C20H28N6O2S/c1-3-28-19(27)18-17(24-20(29-18)25-8-5-4-6-9-25)15-11-23-16(12-22-15)26-10-7-21-14(2)13-26/h11-12,14,21H,3-10,13H2,1-2H3/t14-/m1/s1
InChIKeyKRBLMJYUZBBKRR-CQSZACIVSA-N
MW416.55 g/mol
LogP2.57
Rot. Bonds5

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

ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate (PubChem CID 70881056) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate
PubChem CID70881056
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC Nameethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCCCC2)nc1-c1cnc(N2CCN[C@H](C)C2)cn1
InChIInChI=1S/C20H28N6O2S/c1-3-28-19(27)18-17(24-20(29-18)25-8-5-4-6-9-25)15-11-23-16(12-22-15)26-10-7-21-14(2)13-26/h11-12,14,21H,3-10,13H2,1-2H3/t14-/m1/s1
InChIKeyKRBLMJYUZBBKRR-CQSZACIVSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-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 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate
CID 70881099
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-piperidin-1-yl-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate
CID 70881073
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-[(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
2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid
CID 58074893
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-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-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
CID 59402492
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-piperazin-1-yl-4-propan-2-yl-1,3-thiazole-5-carboxylate
CID 57037408

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate (CID 70881056) is ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-piperidin-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-piperidin-1-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCCCC2)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-piperidin-1-yl-1,3-thiazole-5-carboxylate?
The InChIKey is KRBLMJYUZBBKRR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28N6O2S/c1-3-28-19(27)18-17(24-20(29-18)25-8-5-4-6-9-25)15-11-23-16(12-22-15)26-10-7-21-14(2)13-26/h11-12,14,21H,3-10,13H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate?
ethyl 4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate has a molecular weight of 416.55 g/mol, XLogP of 2.57, 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-piperidin-1-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70881056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).