2-[[5-(3-hydroxypiperidin-1-yl)sulfonyl-1H-imidazol-2-yl]methyl]guanidine

C10H18N6O3S — CID 11162448

IUPAC2-[[5-(3-hydroxypiperidin-1-yl)sulfonyl-1H-imidazol-2-yl]methyl]guanidine
SMILESNC(N)=NCc1ncc(S(=O)(=O)N2CCCC(O)C2)[nH]1
InChIInChI=1S/C10H18N6O3S/c11-10(12)14-4-8-13-5-9(15-8)20(18,19)16-3-1-2-7(17)6-16/h5,7,17H,1-4,6H2,(H,13,15)(H4,11,12,14)
InChIKeyNMXYECSIRGKFKW-UHFFFAOYSA-N
MW302.36 g/mol
LogP-1.67
Rot. Bonds4

About 2-[[5-(3-hydroxypiperidin-1-yl)sulfonyl-1H-imidazol-2-yl]methyl]guanidine

2-[[5-(3-hydroxypiperidin-1-yl)sulfonyl-1H-imidazol-2-yl]methyl]guanidine (PubChem CID 11162448) has the molecular formula C10H18N6O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[[5-(3-hydroxypiperidin-1-yl)sulfonyl-1H-imidazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[5-(3-hydroxypiperidin-1-yl)sulfonyl-1H-imidazol-2-yl]methyl]guanidine
PubChem CID11162448
Molecular FormulaC10H18N6O3S
Molecular Weight302.36 g/mol
Exact Mass302.12
IUPAC Name2-[[5-(3-hydroxypiperidin-1-yl)sulfonyl-1H-imidazol-2-yl]methyl]guanidine
SMILESNC(N)=NCc1ncc(S(=O)(=O)N2CCCC(O)C2)[nH]1
InChIInChI=1S/C10H18N6O3S/c11-10(12)14-4-8-13-5-9(15-8)20(18,19)16-3-1-2-7(17)6-16/h5,7,17H,1-4,6H2,(H,13,15)(H4,11,12,14)
InChIKeyNMXYECSIRGKFKW-UHFFFAOYSA-N
XLogP-1.67
TPSA150.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-hydroxypiperidin-1-yl)sulfonyl-1H-imidazol-2-yl]methyl]guanidine?
The IUPAC name of 2-[[5-(3-hydroxypiperidin-1-yl)sulfonyl-1H-imidazol-2-yl]methyl]guanidine (CID 11162448) is 2-[[5-(3-hydroxypiperidin-1-yl)sulfonyl-1H-imidazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-[[5-(3-hydroxypiperidin-1-yl)sulfonyl-1H-imidazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-[[5-(3-hydroxypiperidin-1-yl)sulfonyl-1H-imidazol-2-yl]methyl]guanidine is NC(N)=NCc1ncc(S(=O)(=O)N2CCCC(O)C2)[nH]1.
What is the InChIKey of 2-[[5-(3-hydroxypiperidin-1-yl)sulfonyl-1H-imidazol-2-yl]methyl]guanidine?
The InChIKey is NMXYECSIRGKFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6O3S/c11-10(12)14-4-8-13-5-9(15-8)20(18,19)16-3-1-2-7(17)6-16/h5,7,17H,1-4,6H2,(H,13,15)(H4,11,12,14).
What are the key properties of 2-[[5-(3-hydroxypiperidin-1-yl)sulfonyl-1H-imidazol-2-yl]methyl]guanidine?
2-[[5-(3-hydroxypiperidin-1-yl)sulfonyl-1H-imidazol-2-yl]methyl]guanidine has a molecular weight of 302.36 g/mol, XLogP of -1.67, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-hydroxypiperidin-1-yl)sulfonyl-1H-imidazol-2-yl]methyl]guanidine is sourced from PubChem (CID 11162448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).