4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C22H31IN4O3S — CID 111168066

IUPAC4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)CSc1ccccc1OC)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C22H30N4O3S.HI/c1-17(16-30-20-9-5-4-7-18(20)28-3)15-24-22(23-2)26-12-10-25(11-13-26)21(27)19-8-6-14-29-19;/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,23,24);1H
InChIKeyYDLJTVYTGSFYBK-UHFFFAOYSA-N
MW558.49 g/mol
LogP3.67
Rot. Bonds7

About 4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111168066) has the molecular formula C22H31IN4O3S and a molecular weight of 558.49 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111168066
Molecular FormulaC22H31IN4O3S
Molecular Weight558.49 g/mol
Exact Mass558.12
IUPAC Name4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)CSc1ccccc1OC)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C22H30N4O3S.HI/c1-17(16-30-20-9-5-4-7-18(20)28-3)15-24-22(23-2)26-12-10-25(11-13-26)21(27)19-8-6-14-29-19;/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,23,24);1H
InChIKeyYDLJTVYTGSFYBK-UHFFFAOYSA-N
XLogP3.67
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
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

methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111167646
4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide
CID 111960665
4-(furan-2-carbonyl)-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111167067
4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111167001
4-(furan-2-carbonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168767
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
N-[2-(2,6-dichlorophenyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167209
4-(furan-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168092
N-[(2,4-dimethoxyphenyl)methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168095
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111166135
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166998
N-(2-cyclohexyl-2-hydroxyethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 119130501

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111168066) is 4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C)CSc1ccccc1OC)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of 4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is YDLJTVYTGSFYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S.HI/c1-17(16-30-20-9-5-4-7-18(20)28-3)15-24-22(23-2)26-12-10-25(11-13-26)21(27)19-8-6-14-29-19;/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,23,24);1H.
What are the key properties of 4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 558.49 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111168066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).