4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide

C18H25N3O2S — CID 51157146

IUPAC4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
SMILESCCN(CC(=O)NC(C)C)C(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C18H25N3O2S/c1-4-21(12-16(22)19-13(2)3)18(23)11-7-10-17-20-14-8-5-6-9-15(14)24-17/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,19,22)
InChIKeyZFIPCXPUIMRWEG-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.99
Rot. Bonds8

About 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide (PubChem CID 51157146) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
PubChem CID51157146
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
SMILESCCN(CC(=O)NC(C)C)C(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C18H25N3O2S/c1-4-21(12-16(22)19-13(2)3)18(23)11-7-10-17-20-14-8-5-6-9-15(14)24-17/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,19,22)
InChIKeyZFIPCXPUIMRWEG-UHFFFAOYSA-N
XLogP2.99
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid
CID 119190925
3-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 32567705
4-(1,3-benzothiazol-2-yl)-N-butyl-N-ethylbutanamide
CID 78783707
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
4-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbutanamide
CID 55864180
4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide
CID 56512435
1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea
CID 7978198
5-(1,3-benzothiazol-2-yl)-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]pentanamide
CID 9470642
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46432000
4-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 26290774
5-(1,3-benzothiazol-2-yl)-N-(2-hydroxypropyl)pentanamide
CID 78822892
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
CID 3936263

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide (CID 51157146) is 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide is CCN(CC(=O)NC(C)C)C(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?
The InChIKey is ZFIPCXPUIMRWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-4-21(12-16(22)19-13(2)3)18(23)11-7-10-17-20-14-8-5-6-9-15(14)24-17/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,19,22).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide has a molecular weight of 347.48 g/mol, XLogP of 2.99, 8 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-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide is sourced from PubChem (CID 51157146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).