[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone

C17H22N4OS — CID 97235719

IUPAC[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone
SMILESC[C@H]1CN(C(=O)c2cccc(Nc3cnn(C)c3)c2)C[C@H](C)S1
InChIInChI=1S/C17H22N4OS/c1-12-9-21(10-13(2)23-12)17(22)14-5-4-6-15(7-14)19-16-8-18-20(3)11-16/h4-8,11-13,19H,9-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyMPBDWOKDIOCHKM-STQMWFEESA-N
MW330.46 g/mol
LogP3.13
Rot. Bonds3

About [(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone

[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone (PubChem CID 97235719) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is [(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone.

Molecular Properties

Compound Name[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone
PubChem CID97235719
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone
SMILESC[C@H]1CN(C(=O)c2cccc(Nc3cnn(C)c3)c2)C[C@H](C)S1
InChIInChI=1S/C17H22N4OS/c1-12-9-21(10-13(2)23-12)17(22)14-5-4-6-15(7-14)19-16-8-18-20(3)11-16/h4-8,11-13,19H,9-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyMPBDWOKDIOCHKM-STQMWFEESA-N
XLogP3.13
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(1-methylpyrazol-4-yl)amino]phenyl]ethanone
CID 82536724
[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone
CID 126816317
1-cyclopropylethyl 3-[(1-methylpyrazol-4-yl)amino]benzoate
CID 71906087
N-[2-(dimethylamino)pyrimidin-5-yl]-3-[(1-methylpyrazol-4-yl)amino]benzamide
CID 75387829
benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate
CID 71846936
N-[(2R,4R)-2-methyloxan-4-yl]-3-[(1-methylpyrazol-4-yl)amino]benzamide
CID 97254283
N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]cyclopent-3-ene-1-carboxamide
CID 71979985
N-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)phenyl]acetamide
CID 106671409
3-[(1-methylpyrazol-4-yl)amino]-N-(2-phenoxypropyl)benzamide
CID 71914773
N-ethyl-N-(furan-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)amino]benzamide
CID 71914810
N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]acetamide
CID 55178587
1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazol-4-amine
CID 159276710

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone?
The IUPAC name of [(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone (CID 97235719) is [(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone.
What is the SMILES notation for [(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone?
The canonical SMILES for [(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone is C[C@H]1CN(C(=O)c2cccc(Nc3cnn(C)c3)c2)C[C@H](C)S1.
What is the InChIKey of [(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone?
The InChIKey is MPBDWOKDIOCHKM-STQMWFEESA-N. The full InChI is InChI=1S/C17H22N4OS/c1-12-9-21(10-13(2)23-12)17(22)14-5-4-6-15(7-14)19-16-8-18-20(3)11-16/h4-8,11-13,19H,9-10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of [(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone?
[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone has a molecular weight of 330.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone is sourced from PubChem (CID 97235719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).