1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine

C21H31N5S — CID 109458788

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1sc(C)nc1C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C21H31N5S/c1-15-12-19(10-11-26(15)14-18-8-6-5-7-9-18)25-21(22-4)23-13-20-16(2)24-17(3)27-20/h5-9,15,19H,10-14H2,1-4H3,(H2,22,23,25)
InChIKeyHTLTUCPGNWFIOC-UHFFFAOYSA-N
MW385.58 g/mol
LogP3.48
Rot. Bonds5

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine (PubChem CID 109458788) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
PubChem CID109458788
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1sc(C)nc1C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C21H31N5S/c1-15-12-19(10-11-26(15)14-18-8-6-5-7-9-18)25-21(22-4)23-13-20-16(2)24-17(3)27-20/h5-9,15,19H,10-14H2,1-4H3,(H2,22,23,25)
InChIKeyHTLTUCPGNWFIOC-UHFFFAOYSA-N
XLogP3.48
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 109458286
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 109457255
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 109458556
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109458016
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 109457250
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109457601
1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine
CID 109458832
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109458271
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide
CID 109459299
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 109457594
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109457308

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine (CID 109458788) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine is C/N=C(\NCc1sc(C)nc1C)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine?
The InChIKey is HTLTUCPGNWFIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S/c1-15-12-19(10-11-26(15)14-18-8-6-5-7-9-18)25-21(22-4)23-13-20-16(2)24-17(3)27-20/h5-9,15,19H,10-14H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine has a molecular weight of 385.58 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 109458788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).