N-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide

C13H17N3O2S — CID 91796962

IUPACN-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
SMILESCSCc1ccc(C(=O)NCCCc2ncc[nH]2)o1
InChIInChI=1S/C13H17N3O2S/c1-19-9-10-4-5-11(18-10)13(17)16-6-2-3-12-14-7-8-15-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)(H,16,17)
InChIKeyWLCLQHUOOGWWAB-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.23
Rot. Bonds7

About N-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide

N-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide (PubChem CID 91796962) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
PubChem CID91796962
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
SMILESCSCc1ccc(C(=O)NCCCc2ncc[nH]2)o1
InChIInChI=1S/C13H17N3O2S/c1-19-9-10-4-5-11(18-10)13(17)16-6-2-3-12-14-7-8-15-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)(H,16,17)
InChIKeyWLCLQHUOOGWWAB-UHFFFAOYSA-N
XLogP2.23
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide?
The IUPAC name of N-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide (CID 91796962) is N-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide is CSCc1ccc(C(=O)NCCCc2ncc[nH]2)o1.
What is the InChIKey of N-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide?
The InChIKey is WLCLQHUOOGWWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-19-9-10-4-5-11(18-10)13(17)16-6-2-3-12-14-7-8-15-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of N-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide?
N-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide has a molecular weight of 279.37 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide is sourced from PubChem (CID 91796962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).