methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate

C15H25N3O2S — CID 107040319

IUPACmethyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate
SMILESCCC(C)N1CCN(c2nc(CCC(=O)OC)cs2)CC1
InChIInChI=1S/C15H25N3O2S/c1-4-12(2)17-7-9-18(10-8-17)15-16-13(11-21-15)5-6-14(19)20-3/h11-12H,4-10H2,1-3H3
InChIKeyDDHZYZJYFZXSAY-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.17
Rot. Bonds6

About methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate

methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate (PubChem CID 107040319) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate
PubChem CID107040319
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Namemethyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate
SMILESCCC(C)N1CCN(c2nc(CCC(=O)OC)cs2)CC1
InChIInChI=1S/C15H25N3O2S/c1-4-12(2)17-7-9-18(10-8-17)15-16-13(11-21-15)5-6-14(19)20-3/h11-12H,4-10H2,1-3H3
InChIKeyDDHZYZJYFZXSAY-UHFFFAOYSA-N
XLogP2.17
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate (CID 107040319) is methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate is CCC(C)N1CCN(c2nc(CCC(=O)OC)cs2)CC1.
What is the InChIKey of methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is DDHZYZJYFZXSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-4-12(2)17-7-9-18(10-8-17)15-16-13(11-21-15)5-6-14(19)20-3/h11-12H,4-10H2,1-3H3.
What are the key properties of methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 311.45 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).