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

C21H29N7O3S — CID 70881062

IUPACethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCC[C@@H](C)C2)nc1-c1cnc(NCCN2CCNC2=O)cn1
InChIInChI=1S/C21H29N7O3S/c1-3-31-19(29)18-17(26-21(32-18)28-8-4-5-14(2)13-28)15-11-25-16(12-24-15)22-6-9-27-10-7-23-20(27)30/h11-12,14H,3-10,13H2,1-2H3,(H,22,25)(H,23,30)/t14-/m1/s1
InChIKeyUKVRNMHABNYPLY-CQSZACIVSA-N
MW459.58 g/mol
LogP2.45
Rot. Bonds8

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

ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 70881062) has the molecular formula C21H29N7O3S and a molecular weight of 459.58 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
PubChem CID70881062
Molecular FormulaC21H29N7O3S
Molecular Weight459.58 g/mol
Exact Mass459.21
IUPAC Nameethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCC[C@@H](C)C2)nc1-c1cnc(NCCN2CCNC2=O)cn1
InChIInChI=1S/C21H29N7O3S/c1-3-31-19(29)18-17(26-21(32-18)28-8-4-5-14(2)13-28)15-11-25-16(12-24-15)22-6-9-27-10-7-23-20(27)30/h11-12,14H,3-10,13H2,1-2H3,(H,22,25)(H,23,30)/t14-/m1/s1
InChIKeyUKVRNMHABNYPLY-CQSZACIVSA-N
XLogP2.45
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylate (CID 70881062) is ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCC[C@@H](C)C2)nc1-c1cnc(NCCN2CCNC2=O)cn1.
What is the InChIKey of ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is UKVRNMHABNYPLY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H29N7O3S/c1-3-31-19(29)18-17(26-21(32-18)28-8-4-5-14(2)13-28)15-11-25-16(12-24-15)22-6-9-27-10-7-23-20(27)30/h11-12,14H,3-10,13H2,1-2H3,(H,22,25)(H,23,30)/t14-/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[(3R)-3-methylpiperidin-1-yl]-4-[5-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 459.58 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 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-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrazin-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70881062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).