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

C25H36N6O3S — CID 70881065

IUPACethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCC[C@@H](C)C2)nc1-c1cnc(N2CCN(CC3CCCO3)CC2)cn1
InChIInChI=1S/C25H36N6O3S/c1-3-33-24(32)23-22(28-25(35-23)31-8-4-6-18(2)16-31)20-14-27-21(15-26-20)30-11-9-29(10-12-30)17-19-7-5-13-34-19/h14-15,18-19H,3-13,16-17H2,1-2H3/t18-,19?/m1/s1
InChIKeyYYTLHYNVTWBWLO-MRTLOADZSA-N
MW500.67 g/mol
LogP3.31
Rot. Bonds7

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

ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 70881065) has the molecular formula C25H36N6O3S and a molecular weight of 500.67 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
PubChem CID70881065
Molecular FormulaC25H36N6O3S
Molecular Weight500.67 g/mol
Exact Mass500.26
IUPAC Nameethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCC[C@@H](C)C2)nc1-c1cnc(N2CCN(CC3CCCO3)CC2)cn1
InChIInChI=1S/C25H36N6O3S/c1-3-33-24(32)23-22(28-25(35-23)31-8-4-6-18(2)16-31)20-14-27-21(15-26-20)30-11-9-29(10-12-30)17-19-7-5-13-34-19/h14-15,18-19H,3-13,16-17H2,1-2H3/t18-,19?/m1/s1
InChIKeyYYTLHYNVTWBWLO-MRTLOADZSA-N
XLogP3.31
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of 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) is ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCC[C@@H](C)C2)nc1-c1cnc(N2CCN(CC3CCCO3)CC2)cn1.
What is the InChIKey of ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is YYTLHYNVTWBWLO-MRTLOADZSA-N. The full InChI is InChI=1S/C25H36N6O3S/c1-3-33-24(32)23-22(28-25(35-23)31-8-4-6-18(2)16-31)20-14-27-21(15-26-20)30-11-9-29(10-12-30)17-19-7-5-13-34-19/h14-15,18-19H,3-13,16-17H2,1-2H3/t18-,19?/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 500.67 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70881065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).