3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide

C19H19N3O2S — CID 32636652

IUPAC3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)CCCc2nc3ccccc3s2)c1
InChIInChI=1S/C19H19N3O2S/c20-19(24)14-6-3-5-13(11-14)12-21-17(23)9-4-10-18-22-15-7-1-2-8-16(15)25-18/h1-3,5-8,11H,4,9-10,12H2,(H2,20,24)(H,21,23)
InChIKeyBOGUXUMWYSSYPS-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.03
Rot. Bonds7

About 3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide

3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide (PubChem CID 32636652) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide
PubChem CID32636652
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)CCCc2nc3ccccc3s2)c1
InChIInChI=1S/C19H19N3O2S/c20-19(24)14-6-3-5-13(11-14)12-21-17(23)9-4-10-18-22-15-7-1-2-8-16(15)25-18/h1-3,5-8,11H,4,9-10,12H2,(H2,20,24)(H,21,23)
InChIKeyBOGUXUMWYSSYPS-UHFFFAOYSA-N
XLogP3.03
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide
CID 55782553
5-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 9270471
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329
N-(2-amino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9296966
N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9036043
4-amino-N-(1,3-benzothiazol-2-ylmethyl)butanamide
CID 61248575
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2433698
3-[(3-aminopropanoylamino)methyl]benzamide
CID 61274334
N-(2-amino-2-methylpropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119625961
4-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)phenyl]butanamide
CID 32638446
4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 56551795

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide?
The IUPAC name of 3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide (CID 32636652) is 3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide.
What is the SMILES notation for 3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide?
The canonical SMILES for 3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide is NC(=O)c1cccc(CNC(=O)CCCc2nc3ccccc3s2)c1.
What is the InChIKey of 3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide?
The InChIKey is BOGUXUMWYSSYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c20-19(24)14-6-3-5-13(11-14)12-21-17(23)9-4-10-18-22-15-7-1-2-8-16(15)25-18/h1-3,5-8,11H,4,9-10,12H2,(H2,20,24)(H,21,23).
What are the key properties of 3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide?
3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide has a molecular weight of 353.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide is sourced from PubChem (CID 32636652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).