ethyl 3-[4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate

C21H23ClN6O3S2 — CID 138638544

IUPACethyl 3-[4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Cl)cs4)cs3)cn2)CC1
InChIInChI=1S/C21H23ClN6O3S2/c1-2-31-19(29)3-4-27-5-7-28(8-6-27)18-11-23-15(10-24-18)20(30)26-21-25-16(13-33-21)17-9-14(22)12-32-17/h9-13H,2-8H2,1H3,(H,25,26,30)
InChIKeyPRDPXMKPEZMISM-UHFFFAOYSA-N
MW507.04 g/mol
LogP3.64
Rot. Bonds8

About ethyl 3-[4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate

ethyl 3-[4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate (PubChem CID 138638544) has the molecular formula C21H23ClN6O3S2 and a molecular weight of 507.04 g/mol. Its IUPAC name is ethyl 3-[4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
PubChem CID138638544
Molecular FormulaC21H23ClN6O3S2
Molecular Weight507.04 g/mol
Exact Mass506.10
IUPAC Nameethyl 3-[4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Cl)cs4)cs3)cn2)CC1
InChIInChI=1S/C21H23ClN6O3S2/c1-2-31-19(29)3-4-27-5-7-28(8-6-27)18-11-23-15(10-24-18)20(30)26-21-25-16(13-33-21)17-9-14(22)12-32-17/h9-13H,2-8H2,1H3,(H,25,26,30)
InChIKeyPRDPXMKPEZMISM-UHFFFAOYSA-N
XLogP3.64
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.04
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride
CID 77461025
CID 126741248
CID 126741248
1-(5-{[4-(4-chloro-2-thienyl)-5-{[(2R)-2-methylpyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl]carbamoyl}pyrazin-2-yl)piperidine-4-carboxylic acid
CID 77461026
1-[5-[[4-(4-Chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-propylazetidine-2-carboxylic acid
CID 118630519
1-[5-[[4-(4-Chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 118641301
3-[(3R)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 126741259
3-[(3R)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid;dihydrochloride
CID 126741290
3-[4-[5-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 126741293
3-[(2R)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 129016339
ethyl 3-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
CID 129016440
Ethyl 3-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
CID 129016442
3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 129016475

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate (CID 138638544) is ethyl 3-[4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Cl)cs4)cs3)cn2)CC1.
What is the InChIKey of ethyl 3-[4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?
The InChIKey is PRDPXMKPEZMISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3S2/c1-2-31-19(29)3-4-27-5-7-28(8-6-27)18-11-23-15(10-24-18)20(30)26-21-25-16(13-33-21)17-9-14(22)12-32-17/h9-13H,2-8H2,1H3,(H,25,26,30).
What are the key properties of ethyl 3-[4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?
ethyl 3-[4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate has a molecular weight of 507.04 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 138638544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).