(E)-3-(1,3-benzoxazol-2-yl)-N-(2-cyclopentylsulfanylphenyl)prop-2-enamide

C21H20N2O2S — CID 32559438

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-(2-cyclopentylsulfanylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2o1)Nc1ccccc1SC1CCCC1
InChIInChI=1S/C21H20N2O2S/c24-20(13-14-21-23-16-9-3-5-11-18(16)25-21)22-17-10-4-6-12-19(17)26-15-7-1-2-8-15/h3-6,9-15H,1-2,7-8H2,(H,22,24)/b14-13+
InChIKeyOXMCQCYTNIJLET-BUHFOSPRSA-N
MW364.47 g/mol
LogP5.51
Rot. Bonds5

About (E)-3-(1,3-benzoxazol-2-yl)-N-(2-cyclopentylsulfanylphenyl)prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-(2-cyclopentylsulfanylphenyl)prop-2-enamide (PubChem CID 32559438) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-(2-cyclopentylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-(2-cyclopentylsulfanylphenyl)prop-2-enamide
PubChem CID32559438
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-(2-cyclopentylsulfanylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2o1)Nc1ccccc1SC1CCCC1
InChIInChI=1S/C21H20N2O2S/c24-20(13-14-21-23-16-9-3-5-11-18(16)25-21)22-17-10-4-6-12-19(17)26-15-7-1-2-8-15/h3-6,9-15H,1-2,7-8H2,(H,22,24)/b14-13+
InChIKeyOXMCQCYTNIJLET-BUHFOSPRSA-N
XLogP5.51
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-N-(2-phenylphenyl)prop-2-enamide
CID 78801989
(E)-3-(1,3-benzoxazol-2-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471728
(E)-3-(1,3-benzoxazol-2-yl)-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 17413045
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17417153
N-(2-cyclopentylsulfanylphenyl)cyclobutanecarboxamide
CID 32562041
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 38833129
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(3-fluorophenoxy)phenyl]prop-2-enamide
CID 60557288
3-(1,3-benzoxazol-2-yl)-N-[4-(2-hydroxyethyl)phenyl]prop-2-enamide
CID 110902173
(2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 16619887
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
N-(2-cyclopentylsulfanylphenyl)-2-(ethylamino)-2-methylpropanamide
CID 62832690
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-(2-cyclopentylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-(2-cyclopentylsulfanylphenyl)prop-2-enamide (CID 32559438) is (E)-3-(1,3-benzoxazol-2-yl)-N-(2-cyclopentylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-(2-cyclopentylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-(2-cyclopentylsulfanylphenyl)prop-2-enamide is O=C(/C=C/c1nc2ccccc2o1)Nc1ccccc1SC1CCCC1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-(2-cyclopentylsulfanylphenyl)prop-2-enamide?
The InChIKey is OXMCQCYTNIJLET-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H20N2O2S/c24-20(13-14-21-23-16-9-3-5-11-18(16)25-21)22-17-10-4-6-12-19(17)26-15-7-1-2-8-15/h3-6,9-15H,1-2,7-8H2,(H,22,24)/b14-13+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-(2-cyclopentylsulfanylphenyl)prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-cyclopentylsulfanylphenyl)prop-2-enamide has a molecular weight of 364.47 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 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-(2-cyclopentylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 32559438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).