ethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

C22H20N6O4S2 — CID 4990091

IUPACethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(C3CCN(C(=O)c4csc(-c5cnccn5)n4)CC3)n2)on1
InChIInChI=1S/C22H20N6O4S2/c1-2-31-22(30)14-9-18(32-27-14)16-11-33-19(25-16)13-3-7-28(8-4-13)21(29)17-12-34-20(26-17)15-10-23-5-6-24-15/h5-6,9-13H,2-4,7-8H2,1H3
InChIKeyNTOKHEQJRMJVSV-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.91
Rot. Bonds6

About ethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

ethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (PubChem CID 4990091) has the molecular formula C22H20N6O4S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is ethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
PubChem CID4990091
Molecular FormulaC22H20N6O4S2
Molecular Weight496.57 g/mol
Exact Mass496.10
IUPAC Nameethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(C3CCN(C(=O)c4csc(-c5cnccn5)n4)CC3)n2)on1
InChIInChI=1S/C22H20N6O4S2/c1-2-31-22(30)14-9-18(32-27-14)16-11-33-19(25-16)13-3-7-28(8-4-13)21(29)17-12-34-20(26-17)15-10-23-5-6-24-15/h5-6,9-13H,2-4,7-8H2,1H3
InChIKeyNTOKHEQJRMJVSV-UHFFFAOYSA-N
XLogP3.91
TPSA124.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone
CID 3800753
[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone
CID 3854483
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone
CID 3746568
ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 3752281
ethyl 5-[2-[1-[4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 23961615
ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 3811890
ethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 3837125
ethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 4998131
ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 3778100
ethyl 2-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 6411679
2-[4-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 120527742
[3-(methylamino)piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone
CID 119489708

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (CID 4990091) is ethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2csc(C3CCN(C(=O)c4csc(-c5cnccn5)n4)CC3)n2)on1.
What is the InChIKey of ethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The InChIKey is NTOKHEQJRMJVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S2/c1-2-31-22(30)14-9-18(32-27-14)16-11-33-19(25-16)13-3-7-28(8-4-13)21(29)17-12-34-20(26-17)15-10-23-5-6-24-15/h5-6,9-13H,2-4,7-8H2,1H3.
What are the key properties of ethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
ethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 4990091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).