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

C21H22N2OS — CID 52866190

IUPACN-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide
SMILESC=CCCC(=O)N(Cc1ccccc1)c1nc2c(C)cc(C)cc2s1
InChIInChI=1S/C21H22N2OS/c1-4-5-11-19(24)23(14-17-9-7-6-8-10-17)21-22-20-16(3)12-15(2)13-18(20)25-21/h4,6-10,12-13H,1,5,11,14H2,2-3H3
InChIKeyFHGZUZUGOCMLKY-UHFFFAOYSA-N
MW350.49 g/mol
LogP5.41
Rot. Bonds6

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

N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide (PubChem CID 52866190) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide.

Molecular Properties

Compound NameN-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide
PubChem CID52866190
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC NameN-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide
SMILESC=CCCC(=O)N(Cc1ccccc1)c1nc2c(C)cc(C)cc2s1
InChIInChI=1S/C21H22N2OS/c1-4-5-11-19(24)23(14-17-9-7-6-8-10-17)21-22-20-16(3)12-15(2)13-18(20)25-21/h4,6-10,12-13H,1,5,11,14H2,2-3H3
InChIKeyFHGZUZUGOCMLKY-UHFFFAOYSA-N
XLogP5.41
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide
CID 16549670
N-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide
CID 4661050
N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7917960
N-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41055294
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide
CID 52866242
methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41110690
N-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 55640324
4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 41319134
4-benzylsulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 16824365
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989757
N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4665422
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
CID 44894383

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide?
The IUPAC name of N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide (CID 52866190) is N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide.
What is the SMILES notation for N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide?
The canonical SMILES for N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide is C=CCCC(=O)N(Cc1ccccc1)c1nc2c(C)cc(C)cc2s1.
What is the InChIKey of N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide?
The InChIKey is FHGZUZUGOCMLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-4-5-11-19(24)23(14-17-9-7-6-8-10-17)21-22-20-16(3)12-15(2)13-18(20)25-21/h4,6-10,12-13H,1,5,11,14H2,2-3H3.
What are the key properties of N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide?
N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide has a molecular weight of 350.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide is sourced from PubChem (CID 52866190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).