tert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole

C14H25N3O2S — CID 174949769

IUPACtert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESCC(C)(C)OC=O.CC1CN(Cc2nccs2)CCN1
InChIInChI=1S/C9H15N3S.C5H10O2/c1-8-6-12(4-2-10-8)7-9-11-3-5-13-9;1-5(2,3)7-4-6/h3,5,8,10H,2,4,6-7H2,1H3;4H,1-3H3
InChIKeyUYGADOSVMPMVQC-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.89
Rot. Bonds3

About tert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole

tert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole (PubChem CID 174949769) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is tert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Nametert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole
PubChem CID174949769
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Nametert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESCC(C)(C)OC=O.CC1CN(Cc2nccs2)CCN1
InChIInChI=1S/C9H15N3S.C5H10O2/c1-8-6-12(4-2-10-8)7-9-11-3-5-13-9;1-5(2,3)7-4-6/h3,5,8,10H,2,4,6-7H2,1H3;4H,1-3H3
InChIKeyUYGADOSVMPMVQC-UHFFFAOYSA-N
XLogP1.89
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole?
The IUPAC name of tert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole (CID 174949769) is tert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for tert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for tert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole is CC(C)(C)OC=O.CC1CN(Cc2nccs2)CCN1.
What is the InChIKey of tert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole?
The InChIKey is UYGADOSVMPMVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S.C5H10O2/c1-8-6-12(4-2-10-8)7-9-11-3-5-13-9;1-5(2,3)7-4-6/h3,5,8,10H,2,4,6-7H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole?
tert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole has a molecular weight of 299.44 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 174949769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).