N-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide

C24H32N6O3S — CID 3747386

IUPACN-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCC3(CCN(C(=O)CCn4cc([N+](=O)[O-])nc4C)C3)CC2)c1
InChIInChI=1S/C24H32N6O3S/c1-17-12-18(2)14-20(13-17)26-23(34)27-9-5-24(6-10-27)7-11-29(16-24)22(31)4-8-28-15-21(30(32)33)25-19(28)3/h12-15H,4-11,16H2,1-3H3,(H,26,34)
InChIKeyBXLORIZBESXJLZ-UHFFFAOYSA-N
MW484.63 g/mol
LogP3.82
Rot. Bonds5

About N-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide

N-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide (PubChem CID 3747386) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide
PubChem CID3747386
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC NameN-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCC3(CCN(C(=O)CCn4cc([N+](=O)[O-])nc4C)C3)CC2)c1
InChIInChI=1S/C24H32N6O3S/c1-17-12-18(2)14-20(13-17)26-23(34)27-9-5-24(6-10-27)7-11-29(16-24)22(31)4-8-28-15-21(30(32)33)25-19(28)3/h12-15H,4-11,16H2,1-3H3,(H,26,34)
InChIKeyBXLORIZBESXJLZ-UHFFFAOYSA-N
XLogP3.82
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119644990
1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
CID 119488681
3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119577121
N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
CID 3565216
3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide
CID 48732586
N-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
CID 3722679
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356355
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119649287
N-(3-chlorophenyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48732615
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119631629
N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 17388099

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide (CID 3747386) is N-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide is Cc1cc(C)cc(NC(=S)N2CCC3(CCN(C(=O)CCn4cc([N+](=O)[O-])nc4C)C3)CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is BXLORIZBESXJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-17-12-18(2)14-20(13-17)26-23(34)27-9-5-24(6-10-27)7-11-29(16-24)22(31)4-8-28-15-21(30(32)33)25-19(28)3/h12-15H,4-11,16H2,1-3H3,(H,26,34).
What are the key properties of N-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide?
N-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 484.63 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 3747386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).