1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide

C17H23ClIN5OS — CID 119133434

IUPAC1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1nc2cc(Cl)ccc2s1)NC1CCN(C(C)=O)CC1.I
InChIInChI=1S/C17H22ClN5OS.HI/c1-11(24)23-7-5-13(6-8-23)21-17(19-2)20-10-16-22-14-9-12(18)3-4-15(14)25-16;/h3-4,9,13H,5-8,10H2,1-2H3,(H2,19,20,21);1H
InChIKeyWPKSQNMXBJFGNW-UHFFFAOYSA-N
MW507.83 g/mol
LogP3.24
Rot. Bonds3

About 1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide

1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 119133434) has the molecular formula C17H23ClIN5OS and a molecular weight of 507.83 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID119133434
Molecular FormulaC17H23ClIN5OS
Molecular Weight507.83 g/mol
Exact Mass507.04
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1nc2cc(Cl)ccc2s1)NC1CCN(C(C)=O)CC1.I
InChIInChI=1S/C17H22ClN5OS.HI/c1-11(24)23-7-5-13(6-8-23)21-17(19-2)20-10-16-22-14-9-12(18)3-4-15(14)25-16;/h3-4,9,13H,5-8,10H2,1-2H3,(H2,19,20,21);1H
InChIKeyWPKSQNMXBJFGNW-UHFFFAOYSA-N
XLogP3.24
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.83
LogP ≤ 53.24
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine
CID 119116065
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119151683
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119151623
ethyl 4-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775194
ethyl 4-[[N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838334
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329740
methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111994011
ethyl 4-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330270
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 119156046
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 109388639
ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111795937
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 110986531

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 119133434) is 1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1nc2cc(Cl)ccc2s1)NC1CCN(C(C)=O)CC1.I.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WPKSQNMXBJFGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5OS.HI/c1-11(24)23-7-5-13(6-8-23)21-17(19-2)20-10-16-22-14-9-12(18)3-4-15(14)25-16;/h3-4,9,13H,5-8,10H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 507.83 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119133434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).