2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine

C23H39N5O2S — CID 111897305

IUPAC2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1)NCc1ccc(C)s1
InChIInChI=1S/C23H39N5O2S/c1-18(2)16-22(30)28-14-12-27(13-15-28)21(29)8-6-5-7-11-25-23(24-4)26-17-20-10-9-19(3)31-20/h9-10,18H,5-8,11-17H2,1-4H3,(H2,24,25,26)
InChIKeyHAXLQWKWZLPWRU-UHFFFAOYSA-N
MW449.67 g/mol
LogP3.00
Rot. Bonds10

About 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine

2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111897305) has the molecular formula C23H39N5O2S and a molecular weight of 449.67 g/mol. Its IUPAC name is 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111897305
Molecular FormulaC23H39N5O2S
Molecular Weight449.67 g/mol
Exact Mass449.28
IUPAC Name2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1)NCc1ccc(C)s1
InChIInChI=1S/C23H39N5O2S/c1-18(2)16-22(30)28-14-12-27(13-15-28)21(29)8-6-5-7-11-25-23(24-4)26-17-20-10-9-19(3)31-20/h9-10,18H,5-8,11-17H2,1-4H3,(H2,24,25,26)
InChIKeyHAXLQWKWZLPWRU-UHFFFAOYSA-N
XLogP3.00
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.67
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940545
ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate
CID 111899297
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111897643
methyl 6-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111897300
2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192500
2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192499
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898480
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897311
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111898298
2-amino-2-methyl-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide
CID 119316225
1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941152
methyl 6-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111957467

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111897305) is 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1)NCc1ccc(C)s1.
What is the InChIKey of 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is HAXLQWKWZLPWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2S/c1-18(2)16-22(30)28-14-12-27(13-15-28)21(29)8-6-5-7-11-25-23(24-4)26-17-20-10-9-19(3)31-20/h9-10,18H,5-8,11-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine?
2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 449.67 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111897305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).