N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide

C22H21N3O4S — CID 19219051

IUPACN-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCCCCOc1ccc2nc(NC(=O)CCN3C(=O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C22H21N3O4S/c1-2-3-12-29-14-8-9-17-18(13-14)30-22(23-17)24-19(26)10-11-25-20(27)15-6-4-5-7-16(15)21(25)28/h4-9,13H,2-3,10-12H2,1H3,(H,23,24,26)
InChIKeyAIGIUNINZGGKRS-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.10
Rot. Bonds8

About N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide

N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 19219051) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID19219051
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCCCCOc1ccc2nc(NC(=O)CCN3C(=O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C22H21N3O4S/c1-2-3-12-29-14-8-9-17-18(13-14)30-22(23-17)24-19(26)10-11-25-20(27)15-6-4-5-7-16(15)21(25)28/h4-9,13H,2-3,10-12H2,1H3,(H,23,24,26)
InChIKeyAIGIUNINZGGKRS-UHFFFAOYSA-N
XLogP4.10
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 2677097
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 17404886
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 7719954
N-(1,3-benzothiazol-2-yl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30446398
2-(2-bromophenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide
CID 19218244
4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 17244938
N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 19220346
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 19197319
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 18854278
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide
CID 19219498
3-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 108747725
2-(1,3-dioxoisoindol-2-yl)-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 7202868

Frequently Asked Questions

What is the IUPAC name of N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 19219051) is N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide is CCCCOc1ccc2nc(NC(=O)CCN3C(=O)c4ccccc4C3=O)sc2c1.
What is the InChIKey of N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is AIGIUNINZGGKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-2-3-12-29-14-8-9-17-18(13-14)30-22(23-17)24-19(26)10-11-25-20(27)15-6-4-5-7-16(15)21(25)28/h4-9,13H,2-3,10-12H2,1H3,(H,23,24,26).
What are the key properties of N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 423.49 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 19219051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).