N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C23H29IN4OS — CID 111731604

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCc1nc2ccccc2s1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C23H28N4OS.HI/c1-24-23(25-14-5-8-22-26-20-6-3-4-7-21(20)29-22)27-15-13-18(16-27)17-9-11-19(28-2)12-10-17;/h3-4,6-7,9-12,18H,5,8,13-16H2,1-2H3,(H,24,25);1H
InChIKeyZKCFEVCEBXVFJB-UHFFFAOYSA-N
MW536.48 g/mol
LogP4.92
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111731604) has the molecular formula C23H29IN4OS and a molecular weight of 536.48 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111731604
Molecular FormulaC23H29IN4OS
Molecular Weight536.48 g/mol
Exact Mass536.11
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCc1nc2ccccc2s1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C23H28N4OS.HI/c1-24-23(25-14-5-8-22-26-20-6-3-4-7-21(20)29-22)27-15-13-18(16-27)17-9-11-19(28-2)12-10-17;/h3-4,6-7,9-12,18H,5,8,13-16H2,1-2H3,(H,24,25);1H
InChIKeyZKCFEVCEBXVFJB-UHFFFAOYSA-N
XLogP4.92
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153089
N-(5-methoxypentyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731444
3-(4-methoxyphenyl)-N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111732204
3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111732216
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
N-[3-(1H-indol-3-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111984736
methyl 5-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 111732242
N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723198
N'-methyl-3-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111724300
2-chloro-N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111731420
N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376164
N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731410

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111731604) is N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCc1nc2ccccc2s1)N1CCC(c2ccc(OC)cc2)C1.I.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZKCFEVCEBXVFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS.HI/c1-24-23(25-14-5-8-22-26-20-6-3-4-7-21(20)29-22)27-15-13-18(16-27)17-9-11-19(28-2)12-10-17;/h3-4,6-7,9-12,18H,5,8,13-16H2,1-2H3,(H,24,25);1H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 536.48 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111731604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).