(2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

C17H24N2O2S — CID 97493377

IUPAC(2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCC(C)CC(=O)N1CC[C@]2(C[C@H]2C(=O)NCc2cccs2)C1
InChIInChI=1S/C17H24N2O2S/c1-12(2)8-15(20)19-6-5-17(11-19)9-14(17)16(21)18-10-13-4-3-7-22-13/h3-4,7,12,14H,5-6,8-11H2,1-2H3,(H,18,21)/t14-,17-/m0/s1
InChIKeyYBYIQVMQAPNOBC-YOEHRIQHSA-N
MW320.46 g/mol
LogP2.65
Rot. Bonds5

About (2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

(2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 97493377) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
PubChem CID97493377
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name(2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCC(C)CC(=O)N1CC[C@]2(C[C@H]2C(=O)NCc2cccs2)C1
InChIInChI=1S/C17H24N2O2S/c1-12(2)8-15(20)19-6-5-17(11-19)9-14(17)16(21)18-10-13-4-3-7-22-13/h3-4,7,12,14H,5-6,8-11H2,1-2H3,(H,18,21)/t14-,17-/m0/s1
InChIKeyYBYIQVMQAPNOBC-YOEHRIQHSA-N
XLogP2.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
(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
(2R,3S)-5-(cyclopentanecarbonyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493399
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)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125170674
6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465687
6-(5-propyl-1,2-oxazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 118755771
(2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 25295241
(4S)-2-(pyridine-4-carbonyl)-N-(thiophen-2-ylmethyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 95107023
(2R)-6-(9H-fluoren-2-ylmethyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26325970

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (CID 97493377) is (2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is CC(C)CC(=O)N1CC[C@]2(C[C@H]2C(=O)NCc2cccs2)C1.
What is the InChIKey of (2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The InChIKey is YBYIQVMQAPNOBC-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-12(2)8-15(20)19-6-5-17(11-19)9-14(17)16(21)18-10-13-4-3-7-22-13/h3-4,7,12,14H,5-6,8-11H2,1-2H3,(H,18,21)/t14-,17-/m0/s1.
What are the key properties of (2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
(2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 320.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-(3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 97493377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).