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

C16H18N2OS — CID 7732680

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)NC1CCCCC1
InChIInChI=1S/C16H18N2OS/c19-15(17-12-6-2-1-3-7-12)10-11-16-18-13-8-4-5-9-14(13)20-16/h4-5,8-12H,1-3,6-7H2,(H,17,19)/b11-10+
InChIKeyAEMQZCKGQLWILV-ZHACJKMWSA-N
MW286.40 g/mol
LogP3.76
Rot. Bonds3

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

(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide (PubChem CID 7732680) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide
PubChem CID7732680
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)NC1CCCCC1
InChIInChI=1S/C16H18N2OS/c19-15(17-12-6-2-1-3-7-12)10-11-16-18-13-8-4-5-9-14(13)20-16/h4-5,8-12H,1-3,6-7H2,(H,17,19)/b11-10+
InChIKeyAEMQZCKGQLWILV-ZHACJKMWSA-N
XLogP3.76
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 6211925
(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-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 7919680
(E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide
CID 95775249
(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide
CID 86965444
(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide
CID 55520338
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide
CID 76857537
(E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 7732481
1-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 76858411
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide (CID 7732680) is (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)NC1CCCCC1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide?
The InChIKey is AEMQZCKGQLWILV-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H18N2OS/c19-15(17-12-6-2-1-3-7-12)10-11-16-18-13-8-4-5-9-14(13)20-16/h4-5,8-12H,1-3,6-7H2,(H,17,19)/b11-10+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide has a molecular weight of 286.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 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-cyclohexylprop-2-enamide is sourced from PubChem (CID 7732680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).