3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one

C16H20N2O2S — CID 27660934

IUPAC3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2nc3ccccc3s2)C[C@H](C)O1
InChIInChI=1S/C16H20N2O2S/c1-11-9-18(10-12(2)20-11)16(19)8-7-15-17-13-5-3-4-6-14(13)21-15/h3-6,11-12H,7-10H2,1-2H3/t11-,12+
InChIKeyHNLHAZLKRPLJNX-TXEJJXNPSA-N
MW304.41 g/mol
LogP2.86
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one (PubChem CID 27660934) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
PubChem CID27660934
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2nc3ccccc3s2)C[C@H](C)O1
InChIInChI=1S/C16H20N2O2S/c1-11-9-18(10-12(2)20-11)16(19)8-7-15-17-13-5-3-4-6-14(13)21-15/h3-6,11-12H,7-10H2,1-2H3/t11-,12+
InChIKeyHNLHAZLKRPLJNX-TXEJJXNPSA-N
XLogP2.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2407321
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 120749274
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 18087174
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
3-(1,3-benzothiazol-2-yl)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)propan-1-one
CID 146039543
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899046
3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-phenylmorpholin-4-yl]propan-1-one
CID 35258822
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 120744912

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one (CID 27660934) is 3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one is C[C@@H]1CN(C(=O)CCc2nc3ccccc3s2)C[C@H](C)O1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The InChIKey is HNLHAZLKRPLJNX-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11-9-18(10-12(2)20-11)16(19)8-7-15-17-13-5-3-4-6-14(13)21-15/h3-6,11-12H,7-10H2,1-2H3/t11-,12+.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one has a molecular weight of 304.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 27660934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).