1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

C19H30N8S — CID 111531595

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESCCc1cnc(CCN/C(=N\C)NCCN2CCN(c3ncccn3)CC2)s1
InChIInChI=1S/C19H30N8S/c1-3-16-15-25-17(28-16)5-8-21-18(20-2)22-9-10-26-11-13-27(14-12-26)19-23-6-4-7-24-19/h4,6-7,15H,3,5,8-14H2,1-2H3,(H2,20,21,22)
InChIKeyUFPLNBXVGIQRAQ-UHFFFAOYSA-N
MW402.57 g/mol
LogP1.03
Rot. Bonds8

About 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111531595) has the molecular formula C19H30N8S and a molecular weight of 402.57 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
PubChem CID111531595
Molecular FormulaC19H30N8S
Molecular Weight402.57 g/mol
Exact Mass402.23
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESCCc1cnc(CCN/C(=N\C)NCCN2CCN(c3ncccn3)CC2)s1
InChIInChI=1S/C19H30N8S/c1-3-16-15-25-17(28-16)5-8-21-18(20-2)22-9-10-26-11-13-27(14-12-26)19-23-6-4-7-24-19/h4,6-7,15H,3,5,8-14H2,1-2H3,(H2,20,21,22)
InChIKeyUFPLNBXVGIQRAQ-UHFFFAOYSA-N
XLogP1.03
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111534248
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111512349
1-butyl-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111150304
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111532663
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111532098
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 110977851
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111531465
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111230461
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111793166
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine
CID 111533879
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534222

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (CID 111531595) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is CCc1cnc(CCN/C(=N\C)NCCN2CCN(c3ncccn3)CC2)s1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is UFPLNBXVGIQRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8S/c1-3-16-15-25-17(28-16)5-8-21-18(20-2)22-9-10-26-11-13-27(14-12-26)19-23-6-4-7-24-19/h4,6-7,15H,3,5,8-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 402.57 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111531595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).