2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone

C16H21N3O2S — CID 9047276

IUPAC2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone
SMILESC[C@@H](c1nc2ccccc2s1)N(C)CC(=O)N1CCOCC1
InChIInChI=1S/C16H21N3O2S/c1-12(16-17-13-5-3-4-6-14(13)22-16)18(2)11-15(20)19-7-9-21-10-8-19/h3-6,12H,7-11H2,1-2H3/t12-/m0/s1
InChIKeyFKMJXDBIICCZNK-LBPRGKRZSA-N
MW319.43 g/mol
LogP2.15
Rot. Bonds4

About 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone

2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone (PubChem CID 9047276) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone
PubChem CID9047276
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone
SMILESC[C@@H](c1nc2ccccc2s1)N(C)CC(=O)N1CCOCC1
InChIInChI=1S/C16H21N3O2S/c1-12(16-17-13-5-3-4-6-14(13)22-16)18(2)11-15(20)19-7-9-21-10-8-19/h3-6,12H,7-11H2,1-2H3/t12-/m0/s1
InChIKeyFKMJXDBIICCZNK-LBPRGKRZSA-N
XLogP2.15
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8805035
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 9048500
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide
CID 9047967
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 9047863
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(propan-2-ylcarbamoyl)acetamide
CID 9048246
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8805123
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(cyclopentylcarbamoyl)acetamide
CID 9048067
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 39550059
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 39550058
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 9047383
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide
CID 9048082
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 9047433

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone (CID 9047276) is 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone is C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)N1CCOCC1.
What is the InChIKey of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone?
The InChIKey is FKMJXDBIICCZNK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-12(16-17-13-5-3-4-6-14(13)22-16)18(2)11-15(20)19-7-9-21-10-8-19/h3-6,12H,7-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone?
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone has a molecular weight of 319.43 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone is sourced from PubChem (CID 9047276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).