3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide

C15H18N2OS — CID 4805937

IUPAC3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
SMILESCC(C)CCNC(=O)C=Cc1nc2ccccc2s1
InChIInChI=1S/C15H18N2OS/c1-11(2)9-10-16-14(18)7-8-15-17-12-5-3-4-6-13(12)19-15/h3-8,11H,9-10H2,1-2H3,(H,16,18)
InChIKeyOWEFATXPBAXYQC-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.47
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide

3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide (PubChem CID 4805937) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
PubChem CID4805937
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
SMILESCC(C)CCNC(=O)C=Cc1nc2ccccc2s1
InChIInChI=1S/C15H18N2OS/c1-11(2)9-10-16-14(18)7-8-15-17-12-5-3-4-6-13(12)19-15/h3-8,11H,9-10H2,1-2H3,(H,16,18)
InChIKeyOWEFATXPBAXYQC-UHFFFAOYSA-N
XLogP3.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 76858744
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide
CID 55807586
(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide
CID 97359697
N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 76858411
3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide
CID 171139541
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide
CID 137242264
3-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 7044085
methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
CID 76859833
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide
CID 56789537
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide (CID 4805937) is 3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide is CC(C)CCNC(=O)C=Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide?
The InChIKey is OWEFATXPBAXYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-11(2)9-10-16-14(18)7-8-15-17-12-5-3-4-6-13(12)19-15/h3-8,11H,9-10H2,1-2H3,(H,16,18).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide has a molecular weight of 274.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide is sourced from PubChem (CID 4805937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).