(E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide

C17H20N2O2S — CID 95775249

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C17H20N2O2S/c20-14-7-3-1-5-12(14)11-18-16(21)9-10-17-19-13-6-2-4-8-15(13)22-17/h2,4,6,8-10,12,14,20H,1,3,5,7,11H2,(H,18,21)/b10-9+/t12-,14-/m0/s1
InChIKeyARXXBXSQVZTTFT-OKWZRIHXSA-N
MW316.43 g/mol
LogP2.98
Rot. Bonds4

About (E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide (PubChem CID 95775249) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide
PubChem CID95775249
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C17H20N2O2S/c20-14-7-3-1-5-12(14)11-18-16(21)9-10-17-19-13-6-2-4-8-15(13)22-17/h2,4,6,8-10,12,14,20H,1,3,5,7,11H2,(H,18,21)/b10-9+/t12-,14-/m0/s1
InChIKeyARXXBXSQVZTTFT-OKWZRIHXSA-N
XLogP2.98
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
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-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide
CID 7732680
(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-(2-phenylethyl)prop-2-enamide
CID 78573930
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 76858411
3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 76858744
(E)-3-(1,3-benzothiazol-2-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 7919680
(E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 7732481
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide
CID 55807586
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide (CID 95775249) is (E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide?
The InChIKey is ARXXBXSQVZTTFT-OKWZRIHXSA-N. The full InChI is InChI=1S/C17H20N2O2S/c20-14-7-3-1-5-12(14)11-18-16(21)9-10-17-19-13-6-2-4-8-15(13)22-17/h2,4,6,8-10,12,14,20H,1,3,5,7,11H2,(H,18,21)/b10-9+/t12-,14-/m0/s1.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide has a molecular weight of 316.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide is sourced from PubChem (CID 95775249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).