(E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide

C17H20N2OS — CID 7478852

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C17H20N2OS/c1-12-6-2-3-7-13(12)18-16(20)10-11-17-19-14-8-4-5-9-15(14)21-17/h4-5,8-13H,2-3,6-7H2,1H3,(H,18,20)/b11-10+/t12-,13-/m1/s1
InChIKeyGMNNSBBPWOSRBF-HRFIDBLHSA-N
MW300.43 g/mol
LogP4.00
Rot. Bonds3

About (E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide (PubChem CID 7478852) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
PubChem CID7478852
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C17H20N2OS/c1-12-6-2-3-7-13(12)18-16(20)10-11-17-19-14-8-4-5-9-15(14)21-17/h4-5,8-13H,2-3,6-7H2,1H3,(H,18,20)/b11-10+/t12-,13-/m1/s1
InChIKeyGMNNSBBPWOSRBF-HRFIDBLHSA-N
XLogP4.00
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.00
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-cyclohexylprop-2-enamide
CID 7732680
(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
3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9404918
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide
CID 76857537
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-methylcyclohexyl)acetamide
CID 24537642
(E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 7732481
(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide
CID 55520338
(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide
CID 86965444
5-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]furan-2-carboxamide
CID 9084323
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8802357

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide (CID 7478852) is (E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide is C[C@@H]1CCCC[C@H]1NC(=O)/C=C/c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide?
The InChIKey is GMNNSBBPWOSRBF-HRFIDBLHSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12-6-2-3-7-13(12)18-16(20)10-11-17-19-14-8-4-5-9-15(14)21-17/h4-5,8-13H,2-3,6-7H2,1H3,(H,18,20)/b11-10+/t12-,13-/m1/s1.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide has a molecular weight of 300.43 g/mol, XLogP of 4.00, 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-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide is sourced from PubChem (CID 7478852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).