(E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide

C16H13BrN2O2S — CID 32544769

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide
SMILESCN(Cc1ccc(Br)s1)C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C16H13BrN2O2S/c1-19(10-11-6-7-14(17)22-11)16(20)9-8-15-18-12-4-2-3-5-13(12)21-15/h2-9H,10H2,1H3/b9-8+
InChIKeyYIZVLDPACRJUQK-CMDGGOBGSA-N
MW377.26 g/mol
LogP4.32
Rot. Bonds4

About (E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide (PubChem CID 32544769) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide
PubChem CID32544769
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide
SMILESCN(Cc1ccc(Br)s1)C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C16H13BrN2O2S/c1-19(10-11-6-7-14(17)22-11)16(20)9-8-15-18-12-4-2-3-5-13(12)21-15/h2-9H,10H2,1H3/b9-8+
InChIKeyYIZVLDPACRJUQK-CMDGGOBGSA-N
XLogP4.32
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-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

(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide
CID 26419203
2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356239
(E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide
CID 38224728
(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 38085432
(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 95778124
N-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine
CID 18094955
(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide
CID 55512958
(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55414593
(E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 26980460
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61006661
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide
CID 60533662
(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide
CID 17437615

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide (CID 32544769) is (E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide is CN(Cc1ccc(Br)s1)C(=O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide?
The InChIKey is YIZVLDPACRJUQK-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H13BrN2O2S/c1-19(10-11-6-7-14(17)22-11)16(20)9-8-15-18-12-4-2-3-5-13(12)21-15/h2-9H,10H2,1H3/b9-8+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide has a molecular weight of 377.26 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 32544769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).