N-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide

C22H25N3O2S — CID 126465502

IUPACN-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1cccc(CNC(=O)C2CC23CCN(C(=O)/C=C/c2cccs2)CC3)n1
InChIInChI=1S/C22H25N3O2S/c1-16-4-2-5-17(24-16)15-23-21(27)19-14-22(19)9-11-25(12-10-22)20(26)8-7-18-6-3-13-28-18/h2-8,13,19H,9-12,14-15H2,1H3,(H,23,27)/b8-7+
InChIKeyAPJQXXWSUIBWON-BQYQJAHWSA-N
MW395.53 g/mol
LogP3.41
Rot. Bonds5

About N-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide

N-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 126465502) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID126465502
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1cccc(CNC(=O)C2CC23CCN(C(=O)/C=C/c2cccs2)CC3)n1
InChIInChI=1S/C22H25N3O2S/c1-16-4-2-5-17(24-16)15-23-21(27)19-14-22(19)9-11-25(12-10-22)20(26)8-7-18-6-3-13-28-18/h2-8,13,19H,9-12,14-15H2,1H3,(H,23,27)/b8-7+
InChIKeyAPJQXXWSUIBWON-BQYQJAHWSA-N
XLogP3.41
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42429855
(2R)-N-[(6-methyl-2-pyridinyl)methyl]-6-[4-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42438455
6-(1-benzofuran-2-carbonyl)-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45241253
N-[(6-methyl-2-pyridinyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 103598251
(2S)-6-[3-(4-methylphenyl)propanoyl]-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42165697
6-(2-chloro-6-fluorobenzoyl)-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126464018
(2S)-6-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 26333921
N-[(6-methyl-2-pyridinyl)methyl]-6-(2-oxo-1-oxaspiro[4.5]decane-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 118757221
6-(cyclohex-3-en-1-ylmethyl)-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126467319
(2R)-N-[(6-methyl-2-pyridinyl)methyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42212645
6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465687
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202

Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 126465502) is N-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide is Cc1cccc(CNC(=O)C2CC23CCN(C(=O)/C=C/c2cccs2)CC3)n1.
What is the InChIKey of N-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is APJQXXWSUIBWON-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-16-4-2-5-17(24-16)15-23-21(27)19-14-22(19)9-11-25(12-10-22)20(26)8-7-18-6-3-13-28-18/h2-8,13,19H,9-12,14-15H2,1H3,(H,23,27)/b8-7+.
What are the key properties of N-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide?
N-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-2-pyridinyl)methyl]-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 126465502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).