4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide

C20H21N3O2S — CID 34544923

IUPAC4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H21N3O2S/c1-23(2)20(25)14-10-12-15(13-11-14)21-18(24)8-5-9-19-22-16-6-3-4-7-17(16)26-19/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,21,24)
InChIKeyIGUCCNZYZIHASZ-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.96
Rot. Bonds6

About 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide

4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide (PubChem CID 34544923) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide
PubChem CID34544923
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H21N3O2S/c1-23(2)20(25)14-10-12-15(13-11-14)21-18(24)8-5-9-19-22-16-6-3-4-7-17(16)26-19/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,21,24)
InChIKeyIGUCCNZYZIHASZ-UHFFFAOYSA-N
XLogP3.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]-N,N-dimethylbenzamide
CID 8802932
3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid
CID 119252157
5-(1,3-benzothiazol-2-yl)-N-[6-(dimethylamino)-3-pyridinyl]pentanamide
CID 30295154
3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide
CID 17459361
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide
CID 55892689
4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide
CID 56512435
4-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)butanamide
CID 2472699
N-(2-anilino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55958284
4-(1,3-benzothiazol-2-yl)-N-pyridin-3-ylbutanamide
CID 51162107
3-(1,3-benzothiazol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 24641041
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
CID 3936263
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide (CID 34544923) is 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)CCCc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide?
The InChIKey is IGUCCNZYZIHASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-23(2)20(25)14-10-12-15(13-11-14)21-18(24)8-5-9-19-22-16-6-3-4-7-17(16)26-19/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,21,24).
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide?
4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide has a molecular weight of 367.47 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 34544923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).