1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C19H25ClN6OS — CID 111523960

IUPAC1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NCc1ncc(C)s1
InChIInChI=1S/C19H25ClN6OS/c1-14-11-22-17(28-14)12-23-19(21-2)24-13-18(27)26-9-7-25(8-10-26)16-5-3-15(20)4-6-16/h3-6,11H,7-10,12-13H2,1-2H3,(H2,21,23,24)
InChIKeyAPWXGCKCUIRRLZ-UHFFFAOYSA-N
MW420.97 g/mol
LogP2.12
Rot. Bonds5

About 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111523960) has the molecular formula C19H25ClN6OS and a molecular weight of 420.97 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111523960
Molecular FormulaC19H25ClN6OS
Molecular Weight420.97 g/mol
Exact Mass420.15
IUPAC Name1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NCc1ncc(C)s1
InChIInChI=1S/C19H25ClN6OS/c1-14-11-22-17(28-14)12-23-19(21-2)24-13-18(27)26-9-7-25(8-10-26)16-5-3-15(20)4-6-16/h3-6,11H,7-10,12-13H2,1-2H3,(H2,21,23,24)
InChIKeyAPWXGCKCUIRRLZ-UHFFFAOYSA-N
XLogP2.12
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(3-chlorophenyl)-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111511825
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217477
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111523938
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111523937
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide
CID 111846404
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 119139825
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111533403
1-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222
4-(4-chlorophenyl)-N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111817237
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700964
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111520823
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111523960) is 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is C/N=C(/NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NCc1ncc(C)s1.
What is the InChIKey of 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is APWXGCKCUIRRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6OS/c1-14-11-22-17(28-14)12-23-19(21-2)24-13-18(27)26-9-7-25(8-10-26)16-5-3-15(20)4-6-16/h3-6,11H,7-10,12-13H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 420.97 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111523960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).