N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide

C22H26N2O3S — CID 2071811

IUPACN-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide
SMILESCCCCOc1ccc(CCC(=O)Nc2nc3ccccc3s2)cc1OCC
InChIInChI=1S/C22H26N2O3S/c1-3-5-14-27-18-12-10-16(15-19(18)26-4-2)11-13-21(25)24-22-23-17-8-6-7-9-20(17)28-22/h6-10,12,15H,3-5,11,13-14H2,1-2H3,(H,23,24,25)
InChIKeyMHVFAMPIUGMHQP-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.45
Rot. Bonds10

About N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide

N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide (PubChem CID 2071811) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide
PubChem CID2071811
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide
SMILESCCCCOc1ccc(CCC(=O)Nc2nc3ccccc3s2)cc1OCC
InChIInChI=1S/C22H26N2O3S/c1-3-5-14-27-18-12-10-16(15-19(18)26-4-2)11-13-21(25)24-22-23-17-8-6-7-9-20(17)28-22/h6-10,12,15H,3-5,11,13-14H2,1-2H3,(H,23,24,25)
InChIKeyMHVFAMPIUGMHQP-UHFFFAOYSA-N
XLogP5.45
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 53269144
N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide
CID 8882733
3-(4-ethoxy-3-methoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 53269263
3-(3-chloro-4-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 167848378
3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide
CID 61037275
4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid
CID 54187924
3-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 19226041
3-(4-butoxy-3-ethoxyphenyl)-N-(2,5-dimethylphenyl)propanamide
CID 2071769
N-(1,3-benzothiazol-2-yl)-3-ethoxy-4-methoxybenzamide
CID 8882491
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)propanamide
CID 46665605
N-(6-butyl-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 5166243
diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19236940

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide (CID 2071811) is N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide is CCCCOc1ccc(CCC(=O)Nc2nc3ccccc3s2)cc1OCC.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide?
The InChIKey is MHVFAMPIUGMHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-3-5-14-27-18-12-10-16(15-19(18)26-4-2)11-13-21(25)24-22-23-17-8-6-7-9-20(17)28-22/h6-10,12,15H,3-5,11,13-14H2,1-2H3,(H,23,24,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide?
N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide has a molecular weight of 398.53 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide is sourced from PubChem (CID 2071811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).