ethyl 1-[5-[2-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylate

C21H21ClN4O3S2 — CID 158001831

IUPACethyl 1-[5-[2-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(C(=O)Cc3nc(-c4cc(Cl)cs4)cs3)cn2)CC1
InChIInChI=1S/C21H21ClN4O3S2/c1-2-29-21(28)13-3-5-26(6-4-13)19-10-23-15(9-24-19)17(27)8-20-25-16(12-31-20)18-7-14(22)11-30-18/h7,9-13H,2-6,8H2,1H3
InChIKeyFDVCIAZQWVUJLY-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.52
Rot. Bonds7

About ethyl 1-[5-[2-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[2-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 158001831) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is ethyl 1-[5-[2-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[2-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID158001831
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC Nameethyl 1-[5-[2-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(C(=O)Cc3nc(-c4cc(Cl)cs4)cs3)cn2)CC1
InChIInChI=1S/C21H21ClN4O3S2/c1-2-29-21(28)13-3-5-26(6-4-13)19-10-23-15(9-24-19)17(27)8-20-25-16(12-31-20)18-7-14(22)11-30-18/h7,9-13H,2-6,8H2,1H3
InChIKeyFDVCIAZQWVUJLY-UHFFFAOYSA-N
XLogP4.52
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[2-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[2-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 158001831) is ethyl 1-[5-[2-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[2-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[2-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(=O)Cc3nc(-c4cc(Cl)cs4)cs3)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[2-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is FDVCIAZQWVUJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c1-2-29-21(28)13-3-5-26(6-4-13)19-10-23-15(9-24-19)17(27)8-20-25-16(12-31-20)18-7-14(22)11-30-18/h7,9-13H,2-6,8H2,1H3.
What are the key properties of ethyl 1-[5-[2-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-[2-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 477.01 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[2-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 158001831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).