(2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

C22H22N2O2S — CID 125170674

IUPAC(2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CC12CCN(C(=O)C#Cc1ccccc1)CC2
InChIInChI=1S/C22H22N2O2S/c25-20(9-8-17-5-2-1-3-6-17)24-12-10-22(11-13-24)15-19(22)21(26)23-16-18-7-4-14-27-18/h1-7,14,19H,10-13,15-16H2,(H,23,26)/t19-/m0/s1
InChIKeyIFRCTTIYPNLKIS-IBGZPJMESA-N
MW378.50 g/mol
LogP3.04
Rot. Bonds3

About (2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

(2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 125170674) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is (2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID125170674
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name(2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CC12CCN(C(=O)C#Cc1ccccc1)CC2
InChIInChI=1S/C22H22N2O2S/c25-20(9-8-17-5-2-1-3-6-17)24-12-10-22(11-13-24)15-19(22)21(26)23-16-18-7-4-14-27-18/h1-7,14,19H,10-13,15-16H2,(H,23,26)/t19-/m0/s1
InChIKeyIFRCTTIYPNLKIS-IBGZPJMESA-N
XLogP3.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-5-N,5-N-dimethyl-2-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97493385
5-(4-chlorobenzoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131662437
(2S,3R)-5-N-cyclohexyl-2-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97493408
(2R,3S)-5-(cyclopentanecarbonyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493399
N-[2-(cyclohexen-1-yl)ethyl]-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45200060
(2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493377
(2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42248101
6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465687
(2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493321
(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493354
6-[(3-phenylpyrazolidin-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 75099062
6-(5-propyl-1,2-oxazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 118755771

Frequently Asked Questions

What is the IUPAC name of (2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 125170674) is (2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is O=C(NCc1cccs1)[C@@H]1CC12CCN(C(=O)C#Cc1ccccc1)CC2.
What is the InChIKey of (2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is IFRCTTIYPNLKIS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N2O2S/c25-20(9-8-17-5-2-1-3-6-17)24-12-10-22(11-13-24)15-19(22)21(26)23-16-18-7-4-14-27-18/h1-7,14,19H,10-13,15-16H2,(H,23,26)/t19-/m0/s1.
What are the key properties of (2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
(2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 125170674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).