N-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide

C18H31IN4O3S2 — CID 111143849

IUPACN-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCCC(C)C1.I
InChIInChI=1S/C18H30N4O3S2.HI/c1-3-19-18(21-8-4-5-15(2)14-21)20-13-16-6-7-17(26-16)27(23,24)22-9-11-25-12-10-22;/h6-7,15H,3-5,8-14H2,1-2H3,(H,19,20);1H
InChIKeyWWZQPZPRJZTVFC-UHFFFAOYSA-N
MW542.51 g/mol
LogP2.58
Rot. Bonds5

About N-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide

N-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111143849) has the molecular formula C18H31IN4O3S2 and a molecular weight of 542.51 g/mol. Its IUPAC name is N-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111143849
Molecular FormulaC18H31IN4O3S2
Molecular Weight542.51 g/mol
Exact Mass542.09
IUPAC NameN-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCCC(C)C1.I
InChIInChI=1S/C18H30N4O3S2.HI/c1-3-19-18(21-8-4-5-15(2)14-21)20-13-16-6-7-17(26-16)27(23,24)22-9-11-25-12-10-22;/h6-7,15H,3-5,8-14H2,1-2H3,(H,19,20);1H
InChIKeyWWZQPZPRJZTVFC-UHFFFAOYSA-N
XLogP2.58
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 52.58
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

N',3-dimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide
CID 111145532
4-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 110919761
1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149517
1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474912
1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110944017
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227506
4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 110920625
N-ethyl-3-methyl-N'-(2-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111145731
1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149835
1,1-diethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111064256
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144647
1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111158401

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide (CID 111143849) is N-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCCC(C)C1.I.
What is the InChIKey of N-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is WWZQPZPRJZTVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S2.HI/c1-3-19-18(21-8-4-5-15(2)14-21)20-13-16-6-7-17(26-16)27(23,24)22-9-11-25-12-10-22;/h6-7,15H,3-5,8-14H2,1-2H3,(H,19,20);1H.
What are the key properties of N-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
N-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 542.51 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111143849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).