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

C26H39N7O2S — CID 70881069

IUPACethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(piperidin-3-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCC[C@@H](C)C2)nc1-c1cnc(N2CCN(CC3CCCNC3)CC2)cn1
InChIInChI=1S/C26H39N7O2S/c1-3-35-25(34)24-23(30-26(36-24)33-9-5-6-19(2)17-33)21-15-29-22(16-28-21)32-12-10-31(11-13-32)18-20-7-4-8-27-14-20/h15-16,19-20,27H,3-14,17-18H2,1-2H3/t19-,20?/m1/s1
InChIKeyINADNZKLAYVRQX-FIWHBWSRSA-N
MW513.71 g/mol
LogP3.13
Rot. Bonds7

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

ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(piperidin-3-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 70881069) has the molecular formula C26H39N7O2S and a molecular weight of 513.71 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(piperidin-3-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-(piperidin-3-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
PubChem CID70881069
Molecular FormulaC26H39N7O2S
Molecular Weight513.71 g/mol
Exact Mass513.29
IUPAC Nameethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(piperidin-3-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCC[C@@H](C)C2)nc1-c1cnc(N2CCN(CC3CCCNC3)CC2)cn1
InChIInChI=1S/C26H39N7O2S/c1-3-35-25(34)24-23(30-26(36-24)33-9-5-6-19(2)17-33)21-15-29-22(16-28-21)32-12-10-31(11-13-32)18-20-7-4-8-27-14-20/h15-16,19-20,27H,3-14,17-18H2,1-2H3/t19-,20?/m1/s1
InChIKeyINADNZKLAYVRQX-FIWHBWSRSA-N
XLogP3.13
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.71
LogP ≤ 53.13
H-Bond Donors ≤ 51
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-(piperidin-3-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-(piperidin-3-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate (CID 70881069) is ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(piperidin-3-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-(piperidin-3-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-(piperidin-3-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCC[C@@H](C)C2)nc1-c1cnc(N2CCN(CC3CCCNC3)CC2)cn1.
What is the InChIKey of ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(piperidin-3-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is INADNZKLAYVRQX-FIWHBWSRSA-N. The full InChI is InChI=1S/C26H39N7O2S/c1-3-35-25(34)24-23(30-26(36-24)33-9-5-6-19(2)17-33)21-15-29-22(16-28-21)32-12-10-31(11-13-32)18-20-7-4-8-27-14-20/h15-16,19-20,27H,3-14,17-18H2,1-2H3/t19-,20?/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(piperidin-3-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[4-(piperidin-3-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 513.71 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 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-(piperidin-3-ylmethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70881069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).