N-(3-acetylphenyl)-3-[(3,5-dimethylphenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decane-4-carbothioamide

C25H29N3O3S — CID 87764682

IUPACN-(3-acetylphenyl)-3-[(3,5-dimethylphenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decane-4-carbothioamide
SMILESCC(=O)c1cccc(NC(=S)N2N(Cc3cc(C)cc(C)c3)C(=O)OC23CCCCC3)c1
InChIInChI=1S/C25H29N3O3S/c1-17-12-18(2)14-20(13-17)16-27-24(30)31-25(10-5-4-6-11-25)28(27)23(32)26-22-9-7-8-21(15-22)19(3)29/h7-9,12-15H,4-6,10-11,16H2,1-3H3,(H,26,32)
InChIKeyZOWOUDRKYDCKPH-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.73
Rot. Bonds4

About N-(3-acetylphenyl)-3-[(3,5-dimethylphenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decane-4-carbothioamide

N-(3-acetylphenyl)-3-[(3,5-dimethylphenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decane-4-carbothioamide (PubChem CID 87764682) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-[(3,5-dimethylphenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decane-4-carbothioamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-[(3,5-dimethylphenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decane-4-carbothioamide
PubChem CID87764682
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC NameN-(3-acetylphenyl)-3-[(3,5-dimethylphenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decane-4-carbothioamide
SMILESCC(=O)c1cccc(NC(=S)N2N(Cc3cc(C)cc(C)c3)C(=O)OC23CCCCC3)c1
InChIInChI=1S/C25H29N3O3S/c1-17-12-18(2)14-20(13-17)16-27-24(30)31-25(10-5-4-6-11-25)28(27)23(32)26-22-9-7-8-21(15-22)19(3)29/h7-9,12-15H,4-6,10-11,16H2,1-3H3,(H,26,32)
InChIKeyZOWOUDRKYDCKPH-UHFFFAOYSA-N
XLogP5.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861421
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N-(3-acetylphenyl)morpholine-4-carbothioamide
CID 19653714
N-(3-acetylphenyl)-3,5-dimethylbenzamide
CID 969392
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CID 64679643
N-(3-acetylphenyl)-3-ethyloxetane-3-carboxamide
CID 84580189
(2R)-N-(3-acetylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)propanamide
CID 2428270
N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide
CID 19654734
1-N'-(3-acetamidophenyl)-1-N-(3-acetylphenyl)cyclopropane-1,1-dicarboxamide
CID 108983396
N-[3-(azepane-1-carbothioylamino)phenyl]acetamide
CID 43414200
N-(3-acetylphenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063815

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-[(3,5-dimethylphenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decane-4-carbothioamide?
The IUPAC name of N-(3-acetylphenyl)-3-[(3,5-dimethylphenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decane-4-carbothioamide (CID 87764682) is N-(3-acetylphenyl)-3-[(3,5-dimethylphenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decane-4-carbothioamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-[(3,5-dimethylphenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decane-4-carbothioamide?
The canonical SMILES for N-(3-acetylphenyl)-3-[(3,5-dimethylphenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decane-4-carbothioamide is CC(=O)c1cccc(NC(=S)N2N(Cc3cc(C)cc(C)c3)C(=O)OC23CCCCC3)c1.
What is the InChIKey of N-(3-acetylphenyl)-3-[(3,5-dimethylphenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decane-4-carbothioamide?
The InChIKey is ZOWOUDRKYDCKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-17-12-18(2)14-20(13-17)16-27-24(30)31-25(10-5-4-6-11-25)28(27)23(32)26-22-9-7-8-21(15-22)19(3)29/h7-9,12-15H,4-6,10-11,16H2,1-3H3,(H,26,32).
What are the key properties of N-(3-acetylphenyl)-3-[(3,5-dimethylphenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decane-4-carbothioamide?
N-(3-acetylphenyl)-3-[(3,5-dimethylphenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decane-4-carbothioamide has a molecular weight of 451.59 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-[(3,5-dimethylphenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decane-4-carbothioamide is sourced from PubChem (CID 87764682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).