N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

C20H26F2IN5OS — CID 109451318

IUPACN-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C20H25F2N5OS.HI/c1-23-20(25-8-3-7-24-19(28)18-4-2-13-29-18)27-11-9-26(10-12-27)17-14-15(21)5-6-16(17)22;/h2,4-6,13-14H,3,7-12H2,1H3,(H,23,25)(H,24,28);1H
InChIKeyLZKVZFLDFHUQRQ-UHFFFAOYSA-N
MW549.43 g/mol
LogP3.16
Rot. Bonds6

About N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 109451318) has the molecular formula C20H26F2IN5OS and a molecular weight of 549.43 g/mol. Its IUPAC name is N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
PubChem CID109451318
Molecular FormulaC20H26F2IN5OS
Molecular Weight549.43 g/mol
Exact Mass549.09
IUPAC NameN-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C20H25F2N5OS.HI/c1-23-20(25-8-3-7-24-19(28)18-4-2-13-29-18)27-11-9-26(10-12-27)17-14-15(21)5-6-16(17)22;/h2,4-6,13-14H,3,7-12H2,1H3,(H,23,25)(H,24,28);1H
InChIKeyLZKVZFLDFHUQRQ-UHFFFAOYSA-N
XLogP3.16
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.43
LogP ≤ 53.16
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

4-(2,5-difluorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450974
4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109451611
4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450610
N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450836
N-[2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide
CID 109451341
4-(2,5-difluorophenyl)-N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109450642
N-[2-(benzenesulfinyl)ethyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 109451285
4-(2,5-difluorophenyl)-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655
4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 109450827
ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156854
N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450410
N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111724100

Frequently Asked Questions

What is the IUPAC name of N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 109451318) is N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is C/N=C(\NCCCNC(=O)c1cccs1)N1CCN(c2cc(F)ccc2F)CC1.I.
What is the InChIKey of N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The InChIKey is LZKVZFLDFHUQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5OS.HI/c1-23-20(25-8-3-7-24-19(28)18-4-2-13-29-18)27-11-9-26(10-12-27)17-14-15(21)5-6-16(17)22;/h2,4-6,13-14H,3,7-12H2,1H3,(H,23,25)(H,24,28);1H.
What are the key properties of N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 549.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 109451318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).