N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide

C21H22N2O2S — CID 52866242

IUPACN-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide
SMILESC=CCCC(=O)N(Cc1ccccc1)c1nc2ccc(OCC)cc2s1
InChIInChI=1S/C21H22N2O2S/c1-3-5-11-20(24)23(15-16-9-7-6-8-10-16)21-22-18-13-12-17(25-4-2)14-19(18)26-21/h3,6-10,12-14H,1,4-5,11,15H2,2H3
InChIKeyLCSUIIBRLZTTOU-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.19
Rot. Bonds8

About N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide

N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide (PubChem CID 52866242) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide.

Molecular Properties

Compound NameN-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide
PubChem CID52866242
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC NameN-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide
SMILESC=CCCC(=O)N(Cc1ccccc1)c1nc2ccc(OCC)cc2s1
InChIInChI=1S/C21H22N2O2S/c1-3-5-11-20(24)23(15-16-9-7-6-8-10-16)21-22-18-13-12-17(25-4-2)14-19(18)26-21/h3,6-10,12-14H,1,4-5,11,15H2,2H3
InChIKeyLCSUIIBRLZTTOU-UHFFFAOYSA-N
XLogP5.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615810
N-benzyl-3-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 56501884
3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 41110325
N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 2449845
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615805
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 41340207
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide
CID 55531358
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41110331
N-benzyl-3,4,5-triethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110314
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 52893645
N-benzyl-3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110274
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-3-ylmethyl)acetamide
CID 40508156

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide?
The IUPAC name of N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide (CID 52866242) is N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide.
What is the SMILES notation for N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide?
The canonical SMILES for N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide is C=CCCC(=O)N(Cc1ccccc1)c1nc2ccc(OCC)cc2s1.
What is the InChIKey of N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide?
The InChIKey is LCSUIIBRLZTTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-3-5-11-20(24)23(15-16-9-7-6-8-10-16)21-22-18-13-12-17(25-4-2)14-19(18)26-21/h3,6-10,12-14H,1,4-5,11,15H2,2H3.
What are the key properties of N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide?
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide has a molecular weight of 366.49 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide is sourced from PubChem (CID 52866242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).