4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide

C20H29FIN5S — CID 111148764

IUPAC4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCc1nc(C)cs1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C20H28FN5S.HI/c1-16-15-27-19(24-16)9-5-6-10-23-20(22-2)26-13-11-25(12-14-26)18-8-4-3-7-17(18)21;/h3-4,7-8,15H,5-6,9-14H2,1-2H3,(H,22,23);1H
InChIKeyKKTMUWQCRPAUJW-UHFFFAOYSA-N
MW517.46 g/mol
LogP3.93
Rot. Bonds6

About 4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide

4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111148764) has the molecular formula C20H29FIN5S and a molecular weight of 517.46 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111148764
Molecular FormulaC20H29FIN5S
Molecular Weight517.46 g/mol
Exact Mass517.12
IUPAC Name4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCc1nc(C)cs1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C20H28FN5S.HI/c1-16-15-27-19(24-16)9-5-6-10-23-20(22-2)26-13-11-25(12-14-26)18-8-4-3-7-17(18)21;/h3-4,7-8,15H,5-6,9-14H2,1-2H3,(H,22,23);1H
InChIKeyKKTMUWQCRPAUJW-UHFFFAOYSA-N
XLogP3.93
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 53.93
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'}

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Related Compounds

4-(2,5-difluorophenyl)-N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109450642
4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111291252
N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426744
N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111264058
N',4-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111212148
4-(2-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119129904
4-(2-fluorophenyl)-N'-methyl-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119130141
N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442890
N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218883
N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379296
N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723198
4-(2-fluorophenyl)-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111148895

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide (CID 111148764) is 4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCc1nc(C)cs1)N1CCN(c2ccccc2F)CC1.I.
What is the InChIKey of 4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is KKTMUWQCRPAUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5S.HI/c1-16-15-27-19(24-16)9-5-6-10-23-20(22-2)26-13-11-25(12-14-26)18-8-4-3-7-17(18)21;/h3-4,7-8,15H,5-6,9-14H2,1-2H3,(H,22,23);1H.
What are the key properties of 4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111148764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).