methyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate

C17H22N2O3S — CID 96548441

IUPACmethyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CN([C@H](C)Cc2nc3ccccc3s2)CCO1
InChIInChI=1S/C17H22N2O3S/c1-12(9-16-18-14-5-3-4-6-15(14)23-16)19-7-8-22-13(11-19)10-17(20)21-2/h3-6,12-13H,7-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyAIRCUSBKHWFLHA-CHWSQXEVSA-N
MW334.44 g/mol
LogP2.49
Rot. Bonds5

About methyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate

methyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate (PubChem CID 96548441) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is methyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate
PubChem CID96548441
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Namemethyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CN([C@H](C)Cc2nc3ccccc3s2)CCO1
InChIInChI=1S/C17H22N2O3S/c1-12(9-16-18-14-5-3-4-6-15(14)23-16)19-7-8-22-13(11-19)10-17(20)21-2/h3-6,12-13H,7-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyAIRCUSBKHWFLHA-CHWSQXEVSA-N
XLogP2.49
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylmorpholin-2-yl)ethanone
CID 79826140
4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine
CID 100874340
methyl 2-(4-quinolin-2-ylmorpholin-2-yl)acetate
CID 79764299
2-[4-[1-(2-methoxyphenyl)propan-2-yl]morpholin-2-yl]acetic acid
CID 66433343
methyl 2-[4-(4-phenyl-1,3-thiazol-2-yl)morpholin-2-yl]acetate
CID 154750161
2-[(2R)-4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
CID 124704903
2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
CID 119247708
2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid
CID 119247998
methyl 2-(4-pyridin-2-ylmorpholin-2-yl)acetate
CID 71977884
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
methyl 2-(4-but-3-en-2-ylmorpholin-2-yl)acetate
CID 79823412
methyl 2-[4-[1-(methylamino)-1-oxopropan-2-yl]morpholin-2-yl]acetate
CID 79822708

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate (CID 96548441) is methyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate is COC(=O)C[C@@H]1CN([C@H](C)Cc2nc3ccccc3s2)CCO1.
What is the InChIKey of methyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate?
The InChIKey is AIRCUSBKHWFLHA-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-12(9-16-18-14-5-3-4-6-15(14)23-16)19-7-8-22-13(11-19)10-17(20)21-2/h3-6,12-13H,7-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of methyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate?
methyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate has a molecular weight of 334.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate is sourced from PubChem (CID 96548441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).