(4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one

C25H36N4O3S — CID 74225181

IUPAC(4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one
SMILESC[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)N1CCC2(CCN(C(=O)/C=C/c3ccsc3)CC2)C1
InChIInChI=1S/C25H36N4O3S/c1-19-21(27-24(32)26-19)5-3-2-4-6-22(30)29-15-12-25(18-29)10-13-28(14-11-25)23(31)8-7-20-9-16-33-17-20/h7-9,16-17,19,21H,2-6,10-15,18H2,1H3,(H2,26,27,32)/b8-7+/t19-,21+/m0/s1
InChIKeyKAKANNURQQWNFL-PDPIDTGVSA-N
MW472.66 g/mol
LogP3.62
Rot. Bonds8

About (4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one

(4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one (PubChem CID 74225181) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is (4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one
PubChem CID74225181
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC Name(4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one
SMILESC[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)N1CCC2(CCN(C(=O)/C=C/c3ccsc3)CC2)C1
InChIInChI=1S/C25H36N4O3S/c1-19-21(27-24(32)26-19)5-3-2-4-6-22(30)29-15-12-25(18-29)10-13-28(14-11-25)23(31)8-7-20-9-16-33-17-20/h7-9,16-17,19,21H,2-6,10-15,18H2,1H3,(H2,26,27,32)/b8-7+/t19-,21+/m0/s1
InChIKeyKAKANNURQQWNFL-PDPIDTGVSA-N
XLogP3.62
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-6-oxohexyl]-5-methylimidazolidin-2-one
CID 3855246
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one
CID 6078699
N-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide
CID 74224465
4-[2-oxo-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]-2H-phthalazin-1-one
CID 6242861
N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3752492
1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 3871671
1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 3320926
3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one
CID 5018399
2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 3727010
1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one
CID 3835086
3-thiophen-3-yl-1-(4-thiophen-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 71960797
[(1R)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl] acetate
CID 74224421

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one?
The IUPAC name of (4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one (CID 74225181) is (4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one.
What is the SMILES notation for (4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one?
The canonical SMILES for (4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one is C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)N1CCC2(CCN(C(=O)/C=C/c3ccsc3)CC2)C1.
What is the InChIKey of (4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one?
The InChIKey is KAKANNURQQWNFL-PDPIDTGVSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-19-21(27-24(32)26-19)5-3-2-4-6-22(30)29-15-12-25(18-29)10-13-28(14-11-25)23(31)8-7-20-9-16-33-17-20/h7-9,16-17,19,21H,2-6,10-15,18H2,1H3,(H2,26,27,32)/b8-7+/t19-,21+/m0/s1.
What are the key properties of (4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one?
(4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one has a molecular weight of 472.66 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one is sourced from PubChem (CID 74225181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).