3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one

C19H20N2OS — CID 82027928

IUPAC3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one
SMILESNCCCCn1c(-c2ccc(-c3ccccc3)cc2)csc1=O
InChIInChI=1S/C19H20N2OS/c20-12-4-5-13-21-18(14-23-19(21)22)17-10-8-16(9-11-17)15-6-2-1-3-7-15/h1-3,6-11,14H,4-5,12-13,20H2
InChIKeySHPQYIKTSHOFHZ-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.98
Rot. Bonds6

About 3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one

3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one (PubChem CID 82027928) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one
PubChem CID82027928
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one
SMILESNCCCCn1c(-c2ccc(-c3ccccc3)cc2)csc1=O
InChIInChI=1S/C19H20N2OS/c20-12-4-5-13-21-18(14-23-19(21)22)17-10-8-16(9-11-17)15-6-2-1-3-7-15/h1-3,6-11,14H,4-5,12-13,20H2
InChIKeySHPQYIKTSHOFHZ-UHFFFAOYSA-N
XLogP3.98
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one
CID 82027926
3-(3-aminopropyl)-4-(4-methylphenyl)-1,3-thiazol-2-one
CID 82027849
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride
CID 3066238
4-(3-aminophenyl)-3-butyl-1,3-thiazol-2-one
CID 82028048
4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43286966
4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43286997
3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one
CID 82027932
3-methyl-4-phenyl-1,3-thiazol-2-one
CID 12743054
2-(4-naphthalen-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid
CID 43243749
2-[4-(4-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 16768197
3-hexyl-4-phenyl-1,3-thiazole-2-thione
CID 118667967
2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 16768078

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one?
The IUPAC name of 3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one (CID 82027928) is 3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one is NCCCCn1c(-c2ccc(-c3ccccc3)cc2)csc1=O.
What is the InChIKey of 3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one?
The InChIKey is SHPQYIKTSHOFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c20-12-4-5-13-21-18(14-23-19(21)22)17-10-8-16(9-11-17)15-6-2-1-3-7-15/h1-3,6-11,14H,4-5,12-13,20H2.
What are the key properties of 3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one?
3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one has a molecular weight of 324.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one is sourced from PubChem (CID 82027928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).