6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

C23H26N4OS — CID 45176772

IUPAC6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCc1cccs1)C1CC12CCN(Cc1cn[nH]c1-c1ccccc1)CC2
InChIInChI=1S/C23H26N4OS/c28-22(24-15-19-7-4-12-29-19)20-13-23(20)8-10-27(11-9-23)16-18-14-25-26-21(18)17-5-2-1-3-6-17/h1-7,12,14,20H,8-11,13,15-16H2,(H,24,28)(H,25,26)
InChIKeyFUYAUAADASYHGD-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.06
Rot. Bonds6

About 6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45176772) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID45176772
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCc1cccs1)C1CC12CCN(Cc1cn[nH]c1-c1ccccc1)CC2
InChIInChI=1S/C23H26N4OS/c28-22(24-15-19-7-4-12-29-19)20-13-23(20)8-10-27(11-9-23)16-18-14-25-26-21(18)17-5-2-1-3-6-17/h1-7,12,14,20H,8-11,13,15-16H2,(H,24,28)(H,25,26)
InChIKeyFUYAUAADASYHGD-UHFFFAOYSA-N
XLogP4.06
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of 6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 45176772) is 6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for 6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for 6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is O=C(NCc1cccs1)C1CC12CCN(Cc1cn[nH]c1-c1ccccc1)CC2.
What is the InChIKey of 6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is FUYAUAADASYHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c28-22(24-15-19-7-4-12-29-19)20-13-23(20)8-10-27(11-9-23)16-18-14-25-26-21(18)17-5-2-1-3-6-17/h1-7,12,14,20H,8-11,13,15-16H2,(H,24,28)(H,25,26).
What are the key properties of 6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 406.56 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45176772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).