4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C18H26ClIN4O2S — CID 119139715

IUPAC4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)(O)c1ccco1)N1CCN(Cc2ccc(Cl)s2)CC1.I
InChIInChI=1S/C18H25ClN4O2S.HI/c1-18(24,15-4-3-11-25-15)13-21-17(20-2)23-9-7-22(8-10-23)12-14-5-6-16(19)26-14;/h3-6,11,24H,7-10,12-13H2,1-2H3,(H,20,21);1H
InChIKeyIXTAVXULKAVIQQ-UHFFFAOYSA-N
MW524.86 g/mol
LogP3.21
Rot. Bonds5

About 4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119139715) has the molecular formula C18H26ClIN4O2S and a molecular weight of 524.86 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID119139715
Molecular FormulaC18H26ClIN4O2S
Molecular Weight524.86 g/mol
Exact Mass524.05
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)(O)c1ccco1)N1CCN(Cc2ccc(Cl)s2)CC1.I
InChIInChI=1S/C18H25ClN4O2S.HI/c1-18(24,15-4-3-11-25-15)13-21-17(20-2)23-9-7-22(8-10-23)12-14-5-6-16(19)26-14;/h3-6,11,24H,7-10,12-13H2,1-2H3,(H,20,21);1H
InChIKeyIXTAVXULKAVIQQ-UHFFFAOYSA-N
XLogP3.21
TPSA64.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.86
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

5-chloro-N-[2-(furan-2-yl)-2-hydroxypropyl]thiophene-2-carboxamide
CID 71782552
5-chloro-N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]thiophene-2-carboxamide
CID 95983605
5-chloro-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]thiophene-2-carboxamide
CID 95983606
1-Ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[1-(5-methylthiophen-2-yl)propan-2-yl]guanidine;hydroiodide
CID 109513616
1-Ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[1-(5-methylthiophen-2-yl)propan-2-yl]guanidine
CID 109513617
3-Ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109548457
3-Ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-(2-thiophen-2-ylethyl)guanidine
CID 109548458
1-Ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 109656292
N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]-4-thiophen-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 109721472
N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]-4-thiophen-2-ylpiperazine-1-carboximidamide
CID 109721473
1-[2-(Furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110056903
1-[2-(Furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-morpholin-4-ylethyl)guanidine
CID 110056904

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 119139715) is 4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C)(O)c1ccco1)N1CCN(Cc2ccc(Cl)s2)CC1.I.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is IXTAVXULKAVIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S.HI/c1-18(24,15-4-3-11-25-15)13-21-17(20-2)23-9-7-22(8-10-23)12-14-5-6-16(19)26-14;/h3-6,11,24H,7-10,12-13H2,1-2H3,(H,20,21);1H.
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 524.86 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119139715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).