2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one

C21H23N3O2S — CID 131696776

IUPAC2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESO=C(/C=C/c1cccs1)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)C2
InChIInChI=1S/C21H23N3O2S/c25-19(4-3-18-2-1-13-27-18)23-11-7-21(8-12-23)14-20(26)24(16-21)15-17-5-9-22-10-6-17/h1-6,9-10,13H,7-8,11-12,14-16H2/b4-3+
InChIKeyIQWCFAKHESUQEK-ONEGZZNKSA-N
MW381.50 g/mol
LogP3.20
Rot. Bonds4

About 2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one

2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 131696776) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID131696776
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESO=C(/C=C/c1cccs1)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)C2
InChIInChI=1S/C21H23N3O2S/c25-19(4-3-18-2-1-13-27-18)23-11-7-21(8-12-23)14-20(26)24(16-21)15-17-5-9-22-10-6-17/h1-6,9-10,13H,7-8,11-12,14-16H2/b4-3+
InChIKeyIQWCFAKHESUQEK-ONEGZZNKSA-N
XLogP3.20
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98894942
(E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 47035127
2-(pyridin-3-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98895883
formic acid;8-(pyridine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 155826391
8-(pyridine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98895861
formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 155870326
(2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42429855
9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 98896397
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(E)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 124990336
2-benzyl-8-(4-methylpiperazine-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 70746596
2-benzyl-8-(2-imidazol-1-ylacetyl)-2,8-diazaspiro[4.5]decan-3-one
CID 70787556

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one (CID 131696776) is 2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one is O=C(/C=C/c1cccs1)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)C2.
What is the InChIKey of 2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is IQWCFAKHESUQEK-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H23N3O2S/c25-19(4-3-18-2-1-13-27-18)23-11-7-21(8-12-23)14-20(26)24(16-21)15-17-5-9-22-10-6-17/h1-6,9-10,13H,7-8,11-12,14-16H2/b4-3+.
What are the key properties of 2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one?
2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 381.50 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 131696776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).