N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide

C15H17N3O3S — CID 23742388

IUPACN-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide
SMILESCCC(Sc1nccn1C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H17N3O3S/c1-3-13(22-15-16-6-7-18(15)2)14(19)17-10-4-5-11-12(8-10)21-9-20-11/h4-8,13H,3,9H2,1-2H3,(H,17,19)
InChIKeyNJTFOVIXEGIODB-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.66
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide

N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide (PubChem CID 23742388) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide
PubChem CID23742388
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide
SMILESCCC(Sc1nccn1C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H17N3O3S/c1-3-13(22-15-16-6-7-18(15)2)14(19)17-10-4-5-11-12(8-10)21-9-20-11/h4-8,13H,3,9H2,1-2H3,(H,17,19)
InChIKeyNJTFOVIXEGIODB-UHFFFAOYSA-N
XLogP2.66
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
CID 23886320
N-[4-(acetylsulfamoyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylbutanamide
CID 25034831
N-(1,3-benzodioxol-5-yl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide
CID 71800885
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
N-(2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide
CID 23801417
N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 43027462
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2515086
N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide
CID 23970318
N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903161
(2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide
CID 139602945
N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
CID 18902585
2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
CID 4084019

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide (CID 23742388) is N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide is CCC(Sc1nccn1C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide?
The InChIKey is NJTFOVIXEGIODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-3-13(22-15-16-6-7-18(15)2)14(19)17-10-4-5-11-12(8-10)21-9-20-11/h4-8,13H,3,9H2,1-2H3,(H,17,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide?
N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide has a molecular weight of 319.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide is sourced from PubChem (CID 23742388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).