ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate

C15H23N3O4S — CID 53418800

IUPACethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C15H23N3O4S/c1-5-21-12(19)11-10-23-13(16-11)17-6-8-18(9-7-17)14(20)22-15(2,3)4/h10H,5-9H2,1-4H3
InChIKeyVJUXJZFRSYXDIL-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.38
Rot. Bonds3

About ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 53418800) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID53418800
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Nameethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C15H23N3O4S/c1-5-21-12(19)11-10-23-13(16-11)17-6-8-18(9-7-17)14(20)22-15(2,3)4/h10H,5-9H2,1-4H3
InChIKeyVJUXJZFRSYXDIL-UHFFFAOYSA-N
XLogP2.38
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1,3-thiazole-4-carboxylate
CID 154369201
ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80568096
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-thiazole-4-carboxylate
CID 23131099
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 177246070
tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate
CID 69363856
ethyl 2-(4-methylpiperidin-1-yl)-1,3-thiazole-4-carboxylate
CID 112732132
ethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 90440188
ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 122476822
ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 68533900
ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80569559
ethyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 80569012

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate (CID 53418800) is ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is VJUXJZFRSYXDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-5-21-12(19)11-10-23-13(16-11)17-6-8-18(9-7-17)14(20)22-15(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 53418800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).