N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide

C19H29IN4S — CID 111153089

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCc1nc2ccccc2s1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C19H28N4S.HI/c1-14-11-15(2)13-23(12-14)19(20-3)21-10-6-9-18-22-16-7-4-5-8-17(16)24-18;/h4-5,7-8,14-15H,6,9-13H2,1-3H3,(H,20,21);1H
InChIKeyOZBFOQLWLOMPLW-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.40
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide

N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111153089) has the molecular formula C19H29IN4S and a molecular weight of 472.44 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111153089
Molecular FormulaC19H29IN4S
Molecular Weight472.44 g/mol
Exact Mass472.12
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCc1nc2ccccc2s1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C19H28N4S.HI/c1-14-11-15(2)13-23(12-14)19(20-3)21-10-6-9-18-22-16-7-4-5-8-17(16)24-18;/h4-5,7-8,14-15H,6,9-13H2,1-3H3,(H,20,21);1H
InChIKeyOZBFOQLWLOMPLW-UHFFFAOYSA-N
XLogP4.40
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731604
N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376164
4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
CID 51951906
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958214
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110981592
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941131
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide
CID 110953669
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 110986531
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528394
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969611
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999031
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111511005

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide (CID 111153089) is N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCc1nc2ccccc2s1)N1CC(C)CC(C)C1.I.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is OZBFOQLWLOMPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S.HI/c1-14-11-15(2)13-23(12-14)19(20-3)21-10-6-9-18-22-16-7-4-5-8-17(16)24-18;/h4-5,7-8,14-15H,6,9-13H2,1-3H3,(H,20,21);1H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 472.44 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111153089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).