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

C17H20N2OS — CID 76857537

IUPAC3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide
SMILESCN(C(=O)C=Cc1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C17H20N2OS/c1-19(13-7-3-2-4-8-13)17(20)12-11-16-18-14-9-5-6-10-15(14)21-16/h5-6,9-13H,2-4,7-8H2,1H3
InChIKeySXXXMIVIJKXBHX-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.10
Rot. Bonds3

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

3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide (PubChem CID 76857537) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide
PubChem CID76857537
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide
SMILESCN(C(=O)C=Cc1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C17H20N2OS/c1-19(13-7-3-2-4-8-13)17(20)12-11-16-18-14-9-5-6-10-15(14)21-16/h5-6,9-13H,2-4,7-8H2,1H3
InChIKeySXXXMIVIJKXBHX-UHFFFAOYSA-N
XLogP4.10
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.10
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

(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide
CID 55520338
(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-(2-methylcyclohexyl)prop-2-enamide
CID 6211925
(E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7478852
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylpropanamide
CID 78774445
(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
CID 55598803
(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-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047382
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55495121
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
(E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide
CID 55333731

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide (CID 76857537) is 3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide is CN(C(=O)C=Cc1nc2ccccc2s1)C1CCCCC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide?
The InChIKey is SXXXMIVIJKXBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-19(13-7-3-2-4-8-13)17(20)12-11-16-18-14-9-5-6-10-15(14)21-16/h5-6,9-13H,2-4,7-8H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide has a molecular weight of 300.43 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide is sourced from PubChem (CID 76857537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).