4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide

C22H27N3OS — CID 41278298

IUPAC4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide
SMILESCCN(CCCNC(=O)CCCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C22H27N3OS/c1-2-25(18-10-4-3-5-11-18)17-9-16-23-21(26)14-8-15-22-24-19-12-6-7-13-20(19)27-22/h3-7,10-13H,2,8-9,14-17H2,1H3,(H,23,26)
InChIKeyNMHZNNLWBKRKKS-UHFFFAOYSA-N
MW381.55 g/mol
LogP4.65
Rot. Bonds10

About 4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide (PubChem CID 41278298) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide
PubChem CID41278298
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide
SMILESCCN(CCCNC(=O)CCCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C22H27N3OS/c1-2-25(18-10-4-3-5-11-18)17-9-16-23-21(26)14-8-15-22-24-19-12-6-7-13-20(19)27-22/h3-7,10-13H,2,8-9,14-17H2,1H3,(H,23,26)
InChIKeyNMHZNNLWBKRKKS-UHFFFAOYSA-N
XLogP4.65
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.65
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

1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-ethylanilino)propyl]urea
CID 55575451
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813
N-[3-(N-ethylanilino)propyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137279481
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 56541420
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
5-(1,3-benzothiazol-2-yl)-N-prop-2-enylpentanamide
CID 78802007
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
CID 3936263
3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid
CID 119190925
4-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbutanamide
CID 55864180

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide (CID 41278298) is 4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide is CCN(CCCNC(=O)CCCc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide?
The InChIKey is NMHZNNLWBKRKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-2-25(18-10-4-3-5-11-18)17-9-16-23-21(26)14-8-15-22-24-19-12-6-7-13-20(19)27-22/h3-7,10-13H,2,8-9,14-17H2,1H3,(H,23,26).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide has a molecular weight of 381.55 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide is sourced from PubChem (CID 41278298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).