N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H17N3O3S — CID 71808132

IUPACN-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCn1ccc(-c2cccs2)n1)C1COc2ccccc2O1
InChIInChI=1S/C18H17N3O3S/c22-18(16-12-23-14-4-1-2-5-15(14)24-16)19-8-10-21-9-7-13(20-21)17-6-3-11-25-17/h1-7,9,11,16H,8,10,12H2,(H,19,22)
InChIKeyVAAMZLJBWUYYSX-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.57
Rot. Bonds5

About N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 71808132) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID71808132
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCn1ccc(-c2cccs2)n1)C1COc2ccccc2O1
InChIInChI=1S/C18H17N3O3S/c22-18(16-12-23-14-4-1-2-5-15(14)24-16)19-8-10-21-9-7-13(20-21)17-6-3-11-25-17/h1-7,9,11,16H,8,10,12H2,(H,19,22)
InChIKeyVAAMZLJBWUYYSX-UHFFFAOYSA-N
XLogP2.57
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 71808132) is N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCCn1ccc(-c2cccs2)n1)C1COc2ccccc2O1.
What is the InChIKey of N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VAAMZLJBWUYYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-18(16-12-23-14-4-1-2-5-15(14)24-16)19-8-10-21-9-7-13(20-21)17-6-3-11-25-17/h1-7,9,11,16H,8,10,12H2,(H,19,22).
What are the key properties of N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 71808132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).