(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

C20H21FN2O2S — CID 97493354

IUPAC(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1C[C@]12CCN(C(=O)Cc1ccc(F)cc1)C2
InChIInChI=1S/C20H21FN2O2S/c21-15-5-3-14(4-6-15)10-18(24)23-8-7-20(13-23)11-17(20)19(25)22-12-16-2-1-9-26-16/h1-6,9,17H,7-8,10-13H2,(H,22,25)/t17-,20+/m1/s1
InChIKeyAFFVQLUEUUMLLV-XLIONFOSSA-N
MW372.47 g/mol
LogP2.98
Rot. Bonds5

About (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 97493354) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
PubChem CID97493354
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1C[C@]12CCN(C(=O)Cc1ccc(F)cc1)C2
InChIInChI=1S/C20H21FN2O2S/c21-15-5-3-14(4-6-15)10-18(24)23-8-7-20(13-23)11-17(20)19(25)22-12-16-2-1-9-26-16/h1-6,9,17H,7-8,10-13H2,(H,22,25)/t17-,20+/m1/s1
InChIKeyAFFVQLUEUUMLLV-XLIONFOSSA-N
XLogP2.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493321
(2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493377
(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492708
(2S,3S)-5-N,5-N-dimethyl-2-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97493385
(2R,3S)-5-(cyclopentanecarbonyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493399
1-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 55739487
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
N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide
CID 131661543
(2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125170674
(2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 25295241
2-(4-fluorophenyl)-1-[4-(thiophen-2-ylmethyl)piperidin-1-yl]ethanone
CID 110289457

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (CID 97493354) is (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is O=C(NCc1cccs1)[C@H]1C[C@]12CCN(C(=O)Cc1ccc(F)cc1)C2.
What is the InChIKey of (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The InChIKey is AFFVQLUEUUMLLV-XLIONFOSSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c21-15-5-3-14(4-6-15)10-18(24)23-8-7-20(13-23)11-17(20)19(25)22-12-16-2-1-9-26-16/h1-6,9,17H,7-8,10-13H2,(H,22,25)/t17-,20+/m1/s1.
What are the key properties of (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 97493354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).