3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide

C25H24N2OS — CID 46432000

IUPAC3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
SMILESCC(NC(=O)CCc1nc2ccccc2s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24N2OS/c1-18(25(19-10-4-2-5-11-19)20-12-6-3-7-13-20)26-23(28)16-17-24-27-21-14-8-9-15-22(21)29-24/h2-15,18,25H,16-17H2,1H3,(H,26,28)
InChIKeyDGWMFGFYFTVGEA-UHFFFAOYSA-N
MW400.55 g/mol
LogP5.57
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide

3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide (PubChem CID 46432000) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
PubChem CID46432000
Molecular FormulaC25H24N2OS
Molecular Weight400.55 g/mol
Exact Mass400.16
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
SMILESCC(NC(=O)CCc1nc2ccccc2s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24N2OS/c1-18(25(19-10-4-2-5-11-19)20-12-6-3-7-13-20)26-23(28)16-17-24-27-21-14-8-9-15-22(21)29-24/h2-15,18,25H,16-17H2,1H3,(H,26,28)
InChIKeyDGWMFGFYFTVGEA-UHFFFAOYSA-N
XLogP5.57
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 79009269
(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid
CID 94218622
3-(1,3-benzothiazol-2-yl)-N-[3,4-bis(4-chlorophenyl)butan-2-yl]propanamide
CID 22270678
3-(1,3-benzothiazol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 24641041
1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea
CID 7978198
1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 78761188
3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 24643115
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide
CID 17453043
3-(1,3-benzothiazol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]propanamide
CID 18104552
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
CID 46432534
3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 2401628

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide (CID 46432000) is 3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide is CC(NC(=O)CCc1nc2ccccc2s1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide?
The InChIKey is DGWMFGFYFTVGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-18(25(19-10-4-2-5-11-19)20-12-6-3-7-13-20)26-23(28)16-17-24-27-21-14-8-9-15-22(21)29-24/h2-15,18,25H,16-17H2,1H3,(H,26,28).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide?
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide has a molecular weight of 400.55 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide is sourced from PubChem (CID 46432000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).