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

C17H20N4O4S — CID 25159564

IUPAC5-acetamido-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide
SMILESCCCCn1c(Sc2ccc3c(c2)OCO3)nc(C(N)=O)c1NC(C)=O
InChIInChI=1S/C17H20N4O4S/c1-3-4-7-21-16(19-10(2)22)14(15(18)23)20-17(21)26-11-5-6-12-13(8-11)25-9-24-12/h5-6,8H,3-4,7,9H2,1-2H3,(H2,18,23)(H,19,22)
InChIKeyRSHQXAHTHMTMSU-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.62
Rot. Bonds7

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

5-acetamido-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide (PubChem CID 25159564) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 5-acetamido-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide.

Molecular Properties

Compound Name5-acetamido-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide
PubChem CID25159564
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name5-acetamido-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide
SMILESCCCCn1c(Sc2ccc3c(c2)OCO3)nc(C(N)=O)c1NC(C)=O
InChIInChI=1S/C17H20N4O4S/c1-3-4-7-21-16(19-10(2)22)14(15(18)23)20-17(21)26-11-5-6-12-13(8-11)25-9-24-12/h5-6,8H,3-4,7,9H2,1-2H3,(H2,18,23)(H,19,22)
InChIKeyRSHQXAHTHMTMSU-UHFFFAOYSA-N
XLogP2.62
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide?
The IUPAC name of 5-acetamido-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide (CID 25159564) is 5-acetamido-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide.
What is the SMILES notation for 5-acetamido-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide?
The canonical SMILES for 5-acetamido-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide is CCCCn1c(Sc2ccc3c(c2)OCO3)nc(C(N)=O)c1NC(C)=O.
What is the InChIKey of 5-acetamido-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide?
The InChIKey is RSHQXAHTHMTMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-3-4-7-21-16(19-10(2)22)14(15(18)23)20-17(21)26-11-5-6-12-13(8-11)25-9-24-12/h5-6,8H,3-4,7,9H2,1-2H3,(H2,18,23)(H,19,22).
What are the key properties of 5-acetamido-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide?
5-acetamido-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-(1,3-benzodioxol-5-ylsulfanyl)-1-butylimidazole-4-carboxamide is sourced from PubChem (CID 25159564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).