(2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide

C18H24N2O3S — CID 124845114

IUPAC(2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide
SMILESC[C@@H]1CCCC[C@@H]1CNC(=O)[C@H](O)[C@@H](O)c1nc2ccccc2s1
InChIInChI=1S/C18H24N2O3S/c1-11-6-2-3-7-12(11)10-19-17(23)15(21)16(22)18-20-13-8-4-5-9-14(13)24-18/h4-5,8-9,11-12,15-16,21-22H,2-3,6-7,10H2,1H3,(H,19,23)/t11-,12-,15-,16-/m1/s1
InChIKeyCXTQVJJFORFLIZ-CZPYZCIJSA-N
MW348.47 g/mol
LogP2.63
Rot. Bonds5

About (2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide

(2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide (PubChem CID 124845114) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is (2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide.

Molecular Properties

Compound Name(2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide
PubChem CID124845114
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name(2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide
SMILESC[C@@H]1CCCC[C@@H]1CNC(=O)[C@H](O)[C@@H](O)c1nc2ccccc2s1
InChIInChI=1S/C18H24N2O3S/c1-11-6-2-3-7-12(11)10-19-17(23)15(21)16(22)18-20-13-8-4-5-9-14(13)24-18/h4-5,8-9,11-12,15-16,21-22H,2-3,6-7,10H2,1H3,(H,19,23)/t11-,12-,15-,16-/m1/s1
InChIKeyCXTQVJJFORFLIZ-CZPYZCIJSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide
CID 112797370
3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide
CID 110015940
3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide
CID 110879660
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-propylcyclopropyl)propanamide
CID 110016057
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide
CID 76695967
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 110015486
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-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide
CID 167972838
N-[(2-methylcyclopentyl)methyl]-2,2-diphenylacetamide
CID 167190715
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 9048133
N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methylcyclopentyl)methanamine
CID 107417972
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide?
The IUPAC name of (2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide (CID 124845114) is (2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide.
What is the SMILES notation for (2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide?
The canonical SMILES for (2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide is C[C@@H]1CCCC[C@@H]1CNC(=O)[C@H](O)[C@@H](O)c1nc2ccccc2s1.
What is the InChIKey of (2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide?
The InChIKey is CXTQVJJFORFLIZ-CZPYZCIJSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-11-6-2-3-7-12(11)10-19-17(23)15(21)16(22)18-20-13-8-4-5-9-14(13)24-18/h4-5,8-9,11-12,15-16,21-22H,2-3,6-7,10H2,1H3,(H,19,23)/t11-,12-,15-,16-/m1/s1.
What are the key properties of (2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide?
(2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide has a molecular weight of 348.47 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide is sourced from PubChem (CID 124845114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).