N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H17N3O3S — CID 121019316

IUPACN-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC(c1cccs1)n1cccn1)C1COc2ccccc2O1
InChIInChI=1S/C18H17N3O3S/c22-18(16-12-23-14-5-1-2-6-15(14)24-16)19-11-13(17-7-3-10-25-17)21-9-4-8-20-21/h1-10,13,16H,11-12H2,(H,19,22)
InChIKeyBKIJJZVDDHGXBJ-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.49
Rot. Bonds5

About N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 121019316) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID121019316
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC(c1cccs1)n1cccn1)C1COc2ccccc2O1
InChIInChI=1S/C18H17N3O3S/c22-18(16-12-23-14-5-1-2-6-15(14)24-16)19-11-13(17-7-3-10-25-17)21-9-4-8-20-21/h1-10,13,16H,11-12H2,(H,19,22)
InChIKeyBKIJJZVDDHGXBJ-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30523490
N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide
CID 122265193
methyl N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)carbamate
CID 122265033
N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide
CID 122265035
N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)adamantane-1-carboxamide
CID 122265113
(2S)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 39987122
2-fluoro-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)benzamide
CID 122265055
3-phenylsulfanyl-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)propanamide
CID 122265128
2-oxo-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)imidazolidine-1-carboxamide
CID 119102036
4-fluoro-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)benzamide
CID 122265056
N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65031834
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700

Frequently Asked Questions

What is the IUPAC name of N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 121019316) is N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCC(c1cccs1)n1cccn1)C1COc2ccccc2O1.
What is the InChIKey of N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BKIJJZVDDHGXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-18(16-12-23-14-5-1-2-6-15(14)24-16)19-11-13(17-7-3-10-25-17)21-9-4-8-20-21/h1-10,13,16H,11-12H2,(H,19,22).
What are the key properties of N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 121019316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).