1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

C22H36IN5OS — CID 111749141

IUPAC1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(\NCCCN1CCCC(C(N)=O)C1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C22H35N5OS.HI/c1-24-22(25-11-6-13-26-12-5-7-19(16-26)21(23)28)27-14-10-18(15-27)17-29-20-8-3-2-4-9-20;/h2-4,8-9,18-19H,5-7,10-17H2,1H3,(H2,23,28)(H,24,25);1H
InChIKeyCGOBSGKOLCHCEW-UHFFFAOYSA-N
MW545.54 g/mol
LogP2.88
Rot. Bonds8

About 1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111749141) has the molecular formula C22H36IN5OS and a molecular weight of 545.54 g/mol. Its IUPAC name is 1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
PubChem CID111749141
Molecular FormulaC22H36IN5OS
Molecular Weight545.54 g/mol
Exact Mass545.17
IUPAC Name1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(\NCCCN1CCCC(C(N)=O)C1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C22H35N5OS.HI/c1-24-22(25-11-6-13-26-12-5-7-19(16-26)21(23)28)27-14-10-18(15-27)17-29-20-8-3-2-4-9-20;/h2-4,8-9,18-19H,5-7,10-17H2,1H3,(H2,23,28)(H,24,25);1H
InChIKeyCGOBSGKOLCHCEW-UHFFFAOYSA-N
XLogP2.88
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 52.88
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749400
N'-methyl-N-(4-morpholin-4-ylbutyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748691
N-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111749012
N-(2-ethylsulfonylethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749492
N-(4-ethoxybutyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749529
N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749023
N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749009
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111748791
1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111724947
N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111749284

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (CID 111749141) is 1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is C/N=C(\NCCCN1CCCC(C(N)=O)C1)N1CCC(CSc2ccccc2)C1.I.
What is the InChIKey of 1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is CGOBSGKOLCHCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5OS.HI/c1-24-22(25-11-6-13-26-12-5-7-19(16-26)21(23)28)27-14-10-18(15-27)17-29-20-8-3-2-4-9-20;/h2-4,8-9,18-19H,5-7,10-17H2,1H3,(H2,23,28)(H,24,25);1H.
What are the key properties of 1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 545.54 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111749141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).