4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide

C23H27N3O2S — CID 56512435

IUPAC4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide
SMILESCCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C23H27N3O2S/c1-4-26(16-17-12-14-18(15-13-17)23(28)25(2)3)22(27)11-7-10-21-24-19-8-5-6-9-20(19)29-21/h5-6,8-9,12-15H,4,7,10-11,16H2,1-3H3
InChIKeyQAHJSCNISICDFE-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.37
Rot. Bonds8

About 4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide

4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide (PubChem CID 56512435) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide
PubChem CID56512435
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide
SMILESCCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C23H27N3O2S/c1-4-26(16-17-12-14-18(15-13-17)23(28)25(2)3)22(27)11-7-10-21-24-19-8-5-6-9-20(19)29-21/h5-6,8-9,12-15H,4,7,10-11,16H2,1-3H3
InChIKeyQAHJSCNISICDFE-UHFFFAOYSA-N
XLogP4.37
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-butyl-N-ethylbutanamide
CID 78783707
3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid
CID 119190925
4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide
CID 34544923
4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 51157146
4-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbutanamide
CID 55864180
3-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 32567705
N-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide
CID 119656653
4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 112761133
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429
N-(1,3-benzothiazol-2-ylmethyl)-4-(diethylamino)-N-methylbenzamide
CID 55389866
2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009913
4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]-N,N-dimethylbenzamide
CID 8802932

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide (CID 56512435) is 4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide is CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide?
The InChIKey is QAHJSCNISICDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-4-26(16-17-12-14-18(15-13-17)23(28)25(2)3)22(27)11-7-10-21-24-19-8-5-6-9-20(19)29-21/h5-6,8-9,12-15H,4,7,10-11,16H2,1-3H3.
What are the key properties of 4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide?
4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide has a molecular weight of 409.56 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 56512435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).