N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C15H17N3O3S — CID 39969915

IUPACN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCn1ccnc1SCCNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N3O3S/c1-18-6-4-17-15(18)22-9-5-16-14(19)11-2-3-12-13(10-11)21-8-7-20-12/h2-4,6,10H,5,7-9H2,1H3,(H,16,19)
InChIKeyOICWZQFRTADKSQ-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.71
Rot. Bonds5

About N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 39969915) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID39969915
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCn1ccnc1SCCNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N3O3S/c1-18-6-4-17-15(18)22-9-5-16-14(19)11-2-3-12-13(10-11)21-8-7-20-12/h2-4,6,10H,5,7-9H2,1H3,(H,16,19)
InChIKeyOICWZQFRTADKSQ-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide
CID 39969916
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2-oxazole-5-carboxamide
CID 77098246
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide
CID 131930231
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 32964700
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 17065336
N-(3,3-dimethylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34713416
N-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134027547
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39549294
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide
CID 176503947
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 131949734
4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide
CID 39082778
N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 63254083

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 39969915) is N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cn1ccnc1SCCNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is OICWZQFRTADKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-18-6-4-17-15(18)22-9-5-16-14(19)11-2-3-12-13(10-11)21-8-7-20-12/h2-4,6,10H,5,7-9H2,1H3,(H,16,19).
What are the key properties of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 39969915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).