N-(oxan-2-yloxy)-5-[1-(2-phenylethyl)pyrazol-3-yl]thiophene-2-carboxamide

C21H23N3O3S — CID 58657075

IUPACN-(oxan-2-yloxy)-5-[1-(2-phenylethyl)pyrazol-3-yl]thiophene-2-carboxamide
SMILESO=C(NOC1CCCCO1)c1ccc(-c2ccn(CCc3ccccc3)n2)s1
InChIInChI=1S/C21H23N3O3S/c25-21(23-27-20-8-4-5-15-26-20)19-10-9-18(28-19)17-12-14-24(22-17)13-11-16-6-2-1-3-7-16/h1-3,6-7,9-10,12,14,20H,4-5,8,11,13,15H2,(H,23,25)
InChIKeyAXFNRMOZOBOJHR-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.04
Rot. Bonds7

About N-(oxan-2-yloxy)-5-[1-(2-phenylethyl)pyrazol-3-yl]thiophene-2-carboxamide

N-(oxan-2-yloxy)-5-[1-(2-phenylethyl)pyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 58657075) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-5-[1-(2-phenylethyl)pyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(oxan-2-yloxy)-5-[1-(2-phenylethyl)pyrazol-3-yl]thiophene-2-carboxamide
PubChem CID58657075
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-(oxan-2-yloxy)-5-[1-(2-phenylethyl)pyrazol-3-yl]thiophene-2-carboxamide
SMILESO=C(NOC1CCCCO1)c1ccc(-c2ccn(CCc3ccccc3)n2)s1
InChIInChI=1S/C21H23N3O3S/c25-21(23-27-20-8-4-5-15-26-20)19-10-9-18(28-19)17-12-14-24(22-17)13-11-16-6-2-1-3-7-16/h1-3,6-7,9-10,12,14,20H,4-5,8,11,13,15H2,(H,23,25)
InChIKeyAXFNRMOZOBOJHR-UHFFFAOYSA-N
XLogP4.04
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-yloxy)-5-[1-(2-phenylethyl)pyrazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-(oxan-2-yloxy)-5-[1-(2-phenylethyl)pyrazol-3-yl]thiophene-2-carboxamide (CID 58657075) is N-(oxan-2-yloxy)-5-[1-(2-phenylethyl)pyrazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-(oxan-2-yloxy)-5-[1-(2-phenylethyl)pyrazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-(oxan-2-yloxy)-5-[1-(2-phenylethyl)pyrazol-3-yl]thiophene-2-carboxamide is O=C(NOC1CCCCO1)c1ccc(-c2ccn(CCc3ccccc3)n2)s1.
What is the InChIKey of N-(oxan-2-yloxy)-5-[1-(2-phenylethyl)pyrazol-3-yl]thiophene-2-carboxamide?
The InChIKey is AXFNRMOZOBOJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-21(23-27-20-8-4-5-15-26-20)19-10-9-18(28-19)17-12-14-24(22-17)13-11-16-6-2-1-3-7-16/h1-3,6-7,9-10,12,14,20H,4-5,8,11,13,15H2,(H,23,25).
What are the key properties of N-(oxan-2-yloxy)-5-[1-(2-phenylethyl)pyrazol-3-yl]thiophene-2-carboxamide?
N-(oxan-2-yloxy)-5-[1-(2-phenylethyl)pyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-yloxy)-5-[1-(2-phenylethyl)pyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58657075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).