N-(3-imidazol-1-ylpropyl)-1-methylsulfonylazetidine-3-carboxamide

C11H18N4O3S — CID 71785467

IUPACN-(3-imidazol-1-ylpropyl)-1-methylsulfonylazetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCCCn2ccnc2)C1
InChIInChI=1S/C11H18N4O3S/c1-19(17,18)15-7-10(8-15)11(16)13-3-2-5-14-6-4-12-9-14/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,13,16)
InChIKeyHVPKBMXLQFDBHH-UHFFFAOYSA-N
MW286.36 g/mol
LogP-0.72
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-1-methylsulfonylazetidine-3-carboxamide

N-(3-imidazol-1-ylpropyl)-1-methylsulfonylazetidine-3-carboxamide (PubChem CID 71785467) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-1-methylsulfonylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-1-methylsulfonylazetidine-3-carboxamide
PubChem CID71785467
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC NameN-(3-imidazol-1-ylpropyl)-1-methylsulfonylazetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCCCn2ccnc2)C1
InChIInChI=1S/C11H18N4O3S/c1-19(17,18)15-7-10(8-15)11(16)13-3-2-5-14-6-4-12-9-14/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,13,16)
InChIKeyHVPKBMXLQFDBHH-UHFFFAOYSA-N
XLogP-0.72
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-1-methylsulfonylazetidine-3-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-1-methylsulfonylazetidine-3-carboxamide (CID 71785467) is N-(3-imidazol-1-ylpropyl)-1-methylsulfonylazetidine-3-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-1-methylsulfonylazetidine-3-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-1-methylsulfonylazetidine-3-carboxamide is CS(=O)(=O)N1CC(C(=O)NCCCn2ccnc2)C1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-1-methylsulfonylazetidine-3-carboxamide?
The InChIKey is HVPKBMXLQFDBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-19(17,18)15-7-10(8-15)11(16)13-3-2-5-14-6-4-12-9-14/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,13,16).
What are the key properties of N-(3-imidazol-1-ylpropyl)-1-methylsulfonylazetidine-3-carboxamide?
N-(3-imidazol-1-ylpropyl)-1-methylsulfonylazetidine-3-carboxamide has a molecular weight of 286.36 g/mol, XLogP of -0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-1-methylsulfonylazetidine-3-carboxamide is sourced from PubChem (CID 71785467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).