tert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole

C16H23N3O2S2 — CID 161061664

IUPACtert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole
SMILESCC(C)(C)OC=O.c1csc(-c2cnc(N3CCNCC3)s2)c1
InChIInChI=1S/C11H13N3S2.C5H10O2/c1-2-9(15-7-1)10-8-13-11(16-10)14-5-3-12-4-6-14;1-5(2,3)7-4-6/h1-2,7-8,12H,3-6H2;4H,1-3H3
InChIKeyUDMAMLOTXRPDOR-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole

tert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole (PubChem CID 161061664) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is tert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole.

Molecular Properties

Compound Nametert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole
PubChem CID161061664
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC Nametert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole
SMILESCC(C)(C)OC=O.c1csc(-c2cnc(N3CCNCC3)s2)c1
InChIInChI=1S/C11H13N3S2.C5H10O2/c1-2-9(15-7-1)10-8-13-11(16-10)14-5-3-12-4-6-14;1-5(2,3)7-4-6/h1-2,7-8,12H,3-6H2;4H,1-3H3
InChIKeyUDMAMLOTXRPDOR-UHFFFAOYSA-N
XLogP3.24
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 158716075

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole?
The IUPAC name of tert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole (CID 161061664) is tert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole.
What is the SMILES notation for tert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole?
The canonical SMILES for tert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole is CC(C)(C)OC=O.c1csc(-c2cnc(N3CCNCC3)s2)c1.
What is the InChIKey of tert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole?
The InChIKey is UDMAMLOTXRPDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2.C5H10O2/c1-2-9(15-7-1)10-8-13-11(16-10)14-5-3-12-4-6-14;1-5(2,3)7-4-6/h1-2,7-8,12H,3-6H2;4H,1-3H3.
What are the key properties of tert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole?
tert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole has a molecular weight of 353.51 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-piperazin-1-yl-5-thiophen-2-yl-1,3-thiazole is sourced from PubChem (CID 161061664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).