5-amino-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide

C15H18N4O3S — CID 25159565

IUPAC5-amino-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide
SMILESCCCCn1c(Sc2ccc3c(c2)OCO3)nc(C(N)=O)c1N
InChIInChI=1S/C15H18N4O3S/c1-2-3-6-19-13(16)12(14(17)20)18-15(19)23-9-4-5-10-11(7-9)22-8-21-10/h4-5,7H,2-3,6,8,16H2,1H3,(H2,17,20)
InChIKeyAKLFADLMEPINQS-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.24
Rot. Bonds6

About 5-amino-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide

5-amino-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide (PubChem CID 25159565) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 5-amino-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide
PubChem CID25159565
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name5-amino-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide
SMILESCCCCn1c(Sc2ccc3c(c2)OCO3)nc(C(N)=O)c1N
InChIInChI=1S/C15H18N4O3S/c1-2-3-6-19-13(16)12(14(17)20)18-15(19)23-9-4-5-10-11(7-9)22-8-21-10/h4-5,7H,2-3,6,8,16H2,1H3,(H2,17,20)
InChIKeyAKLFADLMEPINQS-UHFFFAOYSA-N
XLogP2.24
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide?
The IUPAC name of 5-amino-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide (CID 25159565) is 5-amino-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide.
What is the SMILES notation for 5-amino-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide?
The canonical SMILES for 5-amino-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide is CCCCn1c(Sc2ccc3c(c2)OCO3)nc(C(N)=O)c1N.
What is the InChIKey of 5-amino-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide?
The InChIKey is AKLFADLMEPINQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-2-3-6-19-13(16)12(14(17)20)18-15(19)23-9-4-5-10-11(7-9)22-8-21-10/h4-5,7H,2-3,6,8,16H2,1H3,(H2,17,20).
What are the key properties of 5-amino-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide?
5-amino-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide has a molecular weight of 334.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide is sourced from PubChem (CID 25159565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).