[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C19H24N2O3S — CID 8906725

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C19H24N2O3S/c1-13-6-2-3-7-14(13)20-17(22)12-24-19(23)11-10-18-21-15-8-4-5-9-16(15)25-18/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H,20,22)/t13-,14+/m0/s1
InChIKeyJMIPFPZOZCTRFY-UONOGXRCSA-N
MW360.48 g/mol
LogP3.47
Rot. Bonds6

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 8906725) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID8906725
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C19H24N2O3S/c1-13-6-2-3-7-14(13)20-17(22)12-24-19(23)11-10-18-21-15-8-4-5-9-16(15)25-18/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H,20,22)/t13-,14+/m0/s1
InChIKeyJMIPFPZOZCTRFY-UONOGXRCSA-N
XLogP3.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate with MolForge

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9404918
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-methylcyclohexyl)acetamide
CID 24537642
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8802357
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895974
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3549081
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846965
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895848
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169328
3-(1,3-benzothiazol-2-yl)-N-methyl-N-(2-methylcyclohexyl)propanamide
CID 134004172

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 8906725) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is C[C@H]1CCCC[C@H]1NC(=O)COC(=O)CCc1nc2ccccc2s1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is JMIPFPZOZCTRFY-UONOGXRCSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-13-6-2-3-7-14(13)20-17(22)12-24-19(23)11-10-18-21-15-8-4-5-9-16(15)25-18/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H,20,22)/t13-,14+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 360.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 8906725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).