4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide

C13H21N5O3S2 — CID 119115897

IUPAC4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H21N5O3S2/c1-10(19)17-5-7-18(8-6-17)13(15-2)16-9-11-3-4-12(22-11)23(14,20)21/h3-4H,5-9H2,1-2H3,(H,15,16)(H2,14,20,21)
InChIKeyZOKZBBKFHWQCMW-UHFFFAOYSA-N
MW359.48 g/mol
LogP-0.37
Rot. Bonds3

About 4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide

4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide (PubChem CID 119115897) has the molecular formula C13H21N5O3S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide
PubChem CID119115897
Molecular FormulaC13H21N5O3S2
Molecular Weight359.48 g/mol
Exact Mass359.11
IUPAC Name4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H21N5O3S2/c1-10(19)17-5-7-18(8-6-17)13(15-2)16-9-11-3-4-12(22-11)23(14,20)21/h3-4H,5-9H2,1-2H3,(H,15,16)(H2,14,20,21)
InChIKeyZOKZBBKFHWQCMW-UHFFFAOYSA-N
XLogP-0.37
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 5-0.37
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'}

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Related Compounds

4-ethoxy-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperidine-1-carboximidamide
CID 111958145
N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 119142931
3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731780
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119114598
N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527104
2-methylsulfanyl-N-[(5-sulfamoylthiophen-2-yl)methyl]acetamide
CID 47099009
(2S)-2-amino-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanamide;hydrochloride
CID 119270466
2-methyl-1-propan-2-yl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111124758
2-cyclopropyl-N-[(5-sulfamoylthiophen-2-yl)methyl]propanamide
CID 79506363
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 119130815
N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111738700
4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111152564

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide (CID 119115897) is 4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ccc(S(N)(=O)=O)s1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is ZOKZBBKFHWQCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3S2/c1-10(19)17-5-7-18(8-6-17)13(15-2)16-9-11-3-4-12(22-11)23(14,20)21/h3-4H,5-9H2,1-2H3,(H,15,16)(H2,14,20,21).
What are the key properties of 4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide?
4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 359.48 g/mol, XLogP of -0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 119115897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).