N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide

C19H35IN4O3S — CID 119157608

IUPACN-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(C(C)=O)CC1)N1CCS(=O)(=O)C2(CCCCC2)C1.I
InChIInChI=1S/C19H34N4O3S.HI/c1-16(24)22-10-6-17(7-11-22)14-21-18(20-2)23-12-13-27(25,26)19(15-23)8-4-3-5-9-19;/h17H,3-15H2,1-2H3,(H,20,21);1H
InChIKeySWNHFXLJTDWLPA-UHFFFAOYSA-N
MW526.49 g/mol
LogP1.87
Rot. Bonds2

About N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide

N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide (PubChem CID 119157608) has the molecular formula C19H35IN4O3S and a molecular weight of 526.49 g/mol. Its IUPAC name is N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
PubChem CID119157608
Molecular FormulaC19H35IN4O3S
Molecular Weight526.49 g/mol
Exact Mass526.15
IUPAC NameN-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(C(C)=O)CC1)N1CCS(=O)(=O)C2(CCCCC2)C1.I
InChIInChI=1S/C19H34N4O3S.HI/c1-16(24)22-10-6-17(7-11-22)14-21-18(20-2)23-12-13-27(25,26)19(15-23)8-4-3-5-9-19;/h17H,3-15H2,1-2H3,(H,20,21);1H
InChIKeySWNHFXLJTDWLPA-UHFFFAOYSA-N
XLogP1.87
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119159205
N-[(1-hydroxycyclohexyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153151
N'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119154660
N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744409
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119160999
N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119156640
N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119155741
N-(2-hydroxy-2-phenylethyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153209
N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153169
N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119155657
N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153237
N-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119163023

Frequently Asked Questions

What is the IUPAC name of N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide?
The IUPAC name of N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide (CID 119157608) is N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(C(C)=O)CC1)N1CCS(=O)(=O)C2(CCCCC2)C1.I.
What is the InChIKey of N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide?
The InChIKey is SWNHFXLJTDWLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3S.HI/c1-16(24)22-10-6-17(7-11-22)14-21-18(20-2)23-12-13-27(25,26)19(15-23)8-4-3-5-9-19;/h17H,3-15H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide?
N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide has a molecular weight of 526.49 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide is sourced from PubChem (CID 119157608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).