N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide

C20H22N2OS — CID 46432534

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
SMILESCC(CC(=O)NCCCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H22N2OS/c1-15(16-8-3-2-4-9-16)14-19(23)21-13-7-12-20-22-17-10-5-6-11-18(17)24-20/h2-6,8-11,15H,7,12-14H2,1H3,(H,21,23)
InChIKeyWMZKLOAXJANMGY-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.54
Rot. Bonds7

About N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide (PubChem CID 46432534) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
PubChem CID46432534
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
SMILESCC(CC(=O)NCCCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H22N2OS/c1-15(16-8-3-2-4-9-16)14-19(23)21-13-7-12-20-22-17-10-5-6-11-18(17)24-20/h2-6,8-11,15H,7,12-14H2,1H3,(H,21,23)
InChIKeyWMZKLOAXJANMGY-UHFFFAOYSA-N
XLogP4.54
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906285
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
N-[3-(1H-benzimidazol-2-yl)propyl]-3-phenylbutanamide
CID 134032843
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-phenylpropyl)acetamide
CID 43012669
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46432000
N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 56541420
propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate
CID 51256553
5-(1,3-benzothiazol-2-yl)-N-(2-hydroxypropyl)pentanamide
CID 78822892
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide (CID 46432534) is N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide is CC(CC(=O)NCCCc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide?
The InChIKey is WMZKLOAXJANMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-15(16-8-3-2-4-9-16)14-19(23)21-13-7-12-20-22-17-10-5-6-11-18(17)24-20/h2-6,8-11,15H,7,12-14H2,1H3,(H,21,23).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide has a molecular weight of 338.48 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide is sourced from PubChem (CID 46432534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).