2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole

C17H23N3S — CID 64954842

IUPAC2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole
SMILESCc1csc(C(C)N2CCNC(Cc3ccccc3)C2)n1
InChIInChI=1S/C17H23N3S/c1-13-12-21-17(19-13)14(2)20-9-8-18-16(11-20)10-15-6-4-3-5-7-15/h3-7,12,14,16,18H,8-11H2,1-2H3
InChIKeyOJXIRFKJOYNFNL-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.03
Rot. Bonds4

About 2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole

2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole (PubChem CID 64954842) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole
PubChem CID64954842
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole
SMILESCc1csc(C(C)N2CCNC(Cc3ccccc3)C2)n1
InChIInChI=1S/C17H23N3S/c1-13-12-21-17(19-13)14(2)20-9-8-18-16(11-20)10-15-6-4-3-5-7-15/h3-7,12,14,16,18H,8-11H2,1-2H3
InChIKeyOJXIRFKJOYNFNL-UHFFFAOYSA-N
XLogP3.03
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole (CID 64954842) is 2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole is Cc1csc(C(C)N2CCNC(Cc3ccccc3)C2)n1.
What is the InChIKey of 2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole?
The InChIKey is OJXIRFKJOYNFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-13-12-21-17(19-13)14(2)20-9-8-18-16(11-20)10-15-6-4-3-5-7-15/h3-7,12,14,16,18H,8-11H2,1-2H3.
What are the key properties of 2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole?
2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole has a molecular weight of 301.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 64954842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).