N,N-dimethyl-7-oxo-7-(4-phenylphenyl)heptanamide;5-methyl-3H-1,3,4-thiadiazole-2-thione

C24H29N3O2S2 — CID 91292210

IUPACN,N-dimethyl-7-oxo-7-(4-phenylphenyl)heptanamide;5-methyl-3H-1,3,4-thiadiazole-2-thione
SMILESCN(C)C(=O)CCCCCC(=O)c1ccc(-c2ccccc2)cc1.Cc1n[nH]c(=S)s1
InChIInChI=1S/C21H25NO2.C3H4N2S2/c1-22(2)21(24)12-8-4-7-11-20(23)19-15-13-18(14-16-19)17-9-5-3-6-10-17;1-2-4-5-3(6)7-2/h3,5-6,9-10,13-16H,4,7-8,11-12H2,1-2H3;1H3,(H,5,6)
InChIKeyUKEYZQSLCCUNML-UHFFFAOYSA-N
MW455.65 g/mol
LogP6.08
Rot. Bonds8

About N,N-dimethyl-7-oxo-7-(4-phenylphenyl)heptanamide;5-methyl-3H-1,3,4-thiadiazole-2-thione

N,N-dimethyl-7-oxo-7-(4-phenylphenyl)heptanamide;5-methyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 91292210) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is N,N-dimethyl-7-oxo-7-(4-phenylphenyl)heptanamide;5-methyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound NameN,N-dimethyl-7-oxo-7-(4-phenylphenyl)heptanamide;5-methyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID91292210
Molecular FormulaC24H29N3O2S2
Molecular Weight455.65 g/mol
Exact Mass455.17
IUPAC NameN,N-dimethyl-7-oxo-7-(4-phenylphenyl)heptanamide;5-methyl-3H-1,3,4-thiadiazole-2-thione
SMILESCN(C)C(=O)CCCCCC(=O)c1ccc(-c2ccccc2)cc1.Cc1n[nH]c(=S)s1
InChIInChI=1S/C21H25NO2.C3H4N2S2/c1-22(2)21(24)12-8-4-7-11-20(23)19-15-13-18(14-16-19)17-9-5-3-6-10-17;1-2-4-5-3(6)7-2/h3,5-6,9-10,13-16H,4,7-8,11-12H2,1-2H3;1H3,(H,5,6)
InChIKeyUKEYZQSLCCUNML-UHFFFAOYSA-N
XLogP6.08
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 58982119
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CID 142964448
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide
CID 175178049
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride
CID 57388918
CID 162409088
CID 162409088
2-amino-N-methyl-N-[[3-[4-(6-phenylhexanoyl)phenyl]phenyl]methyl]acetamide
CID 161031506
4-(dimethylamino)-1-[4-[4-(dimethylamino)butanoyl]phenyl]butan-1-one
CID 15284079
2-(dimethylamino)-1-(4-phenylphenyl)ethanone
CID 768313
4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one
CID 157112525

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-7-oxo-7-(4-phenylphenyl)heptanamide;5-methyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of N,N-dimethyl-7-oxo-7-(4-phenylphenyl)heptanamide;5-methyl-3H-1,3,4-thiadiazole-2-thione (CID 91292210) is N,N-dimethyl-7-oxo-7-(4-phenylphenyl)heptanamide;5-methyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for N,N-dimethyl-7-oxo-7-(4-phenylphenyl)heptanamide;5-methyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for N,N-dimethyl-7-oxo-7-(4-phenylphenyl)heptanamide;5-methyl-3H-1,3,4-thiadiazole-2-thione is CN(C)C(=O)CCCCCC(=O)c1ccc(-c2ccccc2)cc1.Cc1n[nH]c(=S)s1.
What is the InChIKey of N,N-dimethyl-7-oxo-7-(4-phenylphenyl)heptanamide;5-methyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is UKEYZQSLCCUNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.C3H4N2S2/c1-22(2)21(24)12-8-4-7-11-20(23)19-15-13-18(14-16-19)17-9-5-3-6-10-17;1-2-4-5-3(6)7-2/h3,5-6,9-10,13-16H,4,7-8,11-12H2,1-2H3;1H3,(H,5,6).
What are the key properties of N,N-dimethyl-7-oxo-7-(4-phenylphenyl)heptanamide;5-methyl-3H-1,3,4-thiadiazole-2-thione?
N,N-dimethyl-7-oxo-7-(4-phenylphenyl)heptanamide;5-methyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 455.65 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-7-oxo-7-(4-phenylphenyl)heptanamide;5-methyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 91292210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).