N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide

C19H19N3O2S — CID 46328837

IUPACN-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide
SMILESCCCC(=O)Nc1ccc2sc(NC(=O)c3ccc(C)cc3)nc2c1
InChIInChI=1S/C19H19N3O2S/c1-3-4-17(23)20-14-9-10-16-15(11-14)21-19(25-16)22-18(24)13-7-5-12(2)6-8-13/h5-11H,3-4H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyVOLZHZPEXRXYLM-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.60
Rot. Bonds5

About N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide

N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide (PubChem CID 46328837) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide
PubChem CID46328837
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC NameN-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide
SMILESCCCC(=O)Nc1ccc2sc(NC(=O)c3ccc(C)cc3)nc2c1
InChIInChI=1S/C19H19N3O2S/c1-3-4-17(23)20-14-9-10-16-15(11-14)21-19(25-16)22-18(24)13-7-5-12(2)6-8-13/h5-11H,3-4H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyVOLZHZPEXRXYLM-UHFFFAOYSA-N
XLogP4.60
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[5-(pentanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46328836
4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46379311
2-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-5-yl]benzamide
CID 46328829
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
N-[5-(benzenesulfonamido)-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46379293
4-(butanoylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 2952764
N-[2-(butanoylamino)-1,3-benzothiazol-5-yl]-2-fluorobenzamide
CID 46328841
N-(5-fluoro-6-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 141404422
4-(butanoylamino)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 7326262
N-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46379313
N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 141458638
N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 163920324

Frequently Asked Questions

What is the IUPAC name of N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide (CID 46328837) is N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide is CCCC(=O)Nc1ccc2sc(NC(=O)c3ccc(C)cc3)nc2c1.
What is the InChIKey of N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide?
The InChIKey is VOLZHZPEXRXYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-3-4-17(23)20-14-9-10-16-15(11-14)21-19(25-16)22-18(24)13-7-5-12(2)6-8-13/h5-11H,3-4H2,1-2H3,(H,20,23)(H,21,22,24).
What are the key properties of N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide?
N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide has a molecular weight of 353.45 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 46328837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).