(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide

C18H22N2OS — CID 55520338

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide
SMILESCCN(C(=O)/C=C/c1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C18H22N2OS/c1-2-20(14-8-4-3-5-9-14)18(21)13-12-17-19-15-10-6-7-11-16(15)22-17/h6-7,10-14H,2-5,8-9H2,1H3/b13-12+
InChIKeyLDCSUXOPIQFSEL-OUKQBFOZSA-N
MW314.45 g/mol
LogP4.49
Rot. Bonds4

About (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide (PubChem CID 55520338) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide
PubChem CID55520338
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide
SMILESCCN(C(=O)/C=C/c1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C18H22N2OS/c1-2-20(14-8-4-3-5-9-14)18(21)13-12-17-19-15-10-6-7-11-16(15)22-17/h6-7,10-14H,2-5,8-9H2,1H3/b13-12+
InChIKeyLDCSUXOPIQFSEL-OUKQBFOZSA-N
XLogP4.49
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide
CID 76857537
(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide
CID 7732680
3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide
CID 171139745
(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
CID 55598803
(E)-N-cyclohexyl-N-ethyl-3-(4-methylphenyl)prop-2-enamide
CID 55377955
(E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7478852
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 6211925
(E)-3-(2-chlorophenyl)-N-cyclohexyl-N-ethylprop-2-enamide
CID 884483
(E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide
CID 95775249
1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
CID 55982303
(E)-N-cyclohexyl-N-ethyl-3-(4-methoxyphenyl)prop-2-enamide
CID 890681
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 134061546

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide (CID 55520338) is (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide is CCN(C(=O)/C=C/c1nc2ccccc2s1)C1CCCCC1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide?
The InChIKey is LDCSUXOPIQFSEL-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-2-20(14-8-4-3-5-9-14)18(21)13-12-17-19-15-10-6-7-11-16(15)22-17/h6-7,10-14H,2-5,8-9H2,1H3/b13-12+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide has a molecular weight of 314.45 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide is sourced from PubChem (CID 55520338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).