ethyl 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-oxobutanoate

C18H29N3O3S — CID 30860465

IUPACethyl 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(Cc2nc(C(C)(C)C)cs2)CC1
InChIInChI=1S/C18H29N3O3S/c1-5-24-17(23)7-6-16(22)21-10-8-20(9-11-21)12-15-19-14(13-25-15)18(2,3)4/h13H,5-12H2,1-4H3
InChIKeyMIWNYAWYTPXRCC-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.43
Rot. Bonds6

About ethyl 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 30860465) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is ethyl 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-oxobutanoate
PubChem CID30860465
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Nameethyl 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(Cc2nc(C(C)(C)C)cs2)CC1
InChIInChI=1S/C18H29N3O3S/c1-5-24-17(23)7-6-16(22)21-10-8-20(9-11-21)12-15-19-14(13-25-15)18(2,3)4/h13H,5-12H2,1-4H3
InChIKeyMIWNYAWYTPXRCC-UHFFFAOYSA-N
XLogP2.43
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-oxobutanoate (CID 30860465) is ethyl 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(Cc2nc(C(C)(C)C)cs2)CC1.
What is the InChIKey of ethyl 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is MIWNYAWYTPXRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-5-24-17(23)7-6-16(22)21-10-8-20(9-11-21)12-15-19-14(13-25-15)18(2,3)4/h13H,5-12H2,1-4H3.
What are the key properties of ethyl 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 367.52 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 30860465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).