3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide

C18H24N2O3S — CID 110015940

IUPAC3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide
SMILESCC(NC(=O)C(O)C(O)c1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C18H24N2O3S/c1-11(12-7-3-2-4-8-12)19-17(23)15(21)16(22)18-20-13-9-5-6-10-14(13)24-18/h5-6,9-12,15-16,21-22H,2-4,7-8H2,1H3,(H,19,23)
InChIKeyADKFKBRYJNJURV-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.78
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide

3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide (PubChem CID 110015940) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide
PubChem CID110015940
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide
SMILESCC(NC(=O)C(O)C(O)c1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C18H24N2O3S/c1-11(12-7-3-2-4-8-12)19-17(23)15(21)16(22)18-20-13-9-5-6-10-14(13)24-18/h5-6,9-12,15-16,21-22H,2-4,7-8H2,1H3,(H,19,23)
InChIKeyADKFKBRYJNJURV-UHFFFAOYSA-N
XLogP2.78
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide
CID 124845114
3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide
CID 112797370
3-(1,3-benzothiazol-2-yl)-N-cyclobutyl-2,3-dihydroxy-N-methylpropanamide
CID 84598004
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-propylcyclopropyl)propanamide
CID 110016057
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-cycloheptylpropanamide
CID 25487919
3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide
CID 110879660
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one
CID 110014955
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(cyclopentylcarbamoyl)acetamide
CID 9048067
(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 18664320
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide
CID 167972838
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide
CID 76695967
(2S)-2-amino-N-[(1R)-1-cycloheptylethyl]-2-phenylacetamide
CID 104898224

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide (CID 110015940) is 3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide is CC(NC(=O)C(O)C(O)c1nc2ccccc2s1)C1CCCCC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide?
The InChIKey is ADKFKBRYJNJURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-11(12-7-3-2-4-8-12)19-17(23)15(21)16(22)18-20-13-9-5-6-10-14(13)24-18/h5-6,9-12,15-16,21-22H,2-4,7-8H2,1H3,(H,19,23).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide?
3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide has a molecular weight of 348.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide is sourced from PubChem (CID 110015940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).