N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

C20H19N3O3S — CID 18114880

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCC(NC(=O)c1c[nH]c(=S)n1-c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19N3O3S/c1-13(14-7-8-17-18(11-14)26-10-9-25-17)22-19(24)16-12-21-20(27)23(16)15-5-3-2-4-6-15/h2-8,11-13H,9-10H2,1H3,(H,21,27)(H,22,24)
InChIKeyHHLZTOXNLGOTKB-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.80
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 18114880) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID18114880
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCC(NC(=O)c1c[nH]c(=S)n1-c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19N3O3S/c1-13(14-7-8-17-18(11-14)26-10-9-25-17)22-19(24)16-12-21-20(27)23(16)15-5-3-2-4-6-15/h2-8,11-13H,9-10H2,1H3,(H,21,27)(H,22,24)
InChIKeyHHLZTOXNLGOTKB-UHFFFAOYSA-N
XLogP3.80
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide
CID 43067824
N-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24544737
N-(1-cyclopropylethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 71901610
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 18158025
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 39911913
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
CID 41439579
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 39496942
(E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid
CID 60941138
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 18114880) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is CC(NC(=O)c1c[nH]c(=S)n1-c1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is HHLZTOXNLGOTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13(14-7-8-17-18(11-14)26-10-9-25-17)22-19(24)16-12-21-20(27)23(16)15-5-3-2-4-6-15/h2-8,11-13H,9-10H2,1H3,(H,21,27)(H,22,24).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 18114880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).