(2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide

C17H26FN3OS — CID 94818363

IUPAC(2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide
SMILESCS[C@H](C)C(=O)N[C@@H](C)c1cc(F)ccc1N1CCN(C)CC1
InChIInChI=1S/C17H26FN3OS/c1-12(19-17(22)13(2)23-4)15-11-14(18)5-6-16(15)21-9-7-20(3)8-10-21/h5-6,11-13H,7-10H2,1-4H3,(H,19,22)/t12-,13+/m0/s1
InChIKeyVCVOBHTVDGKZSJ-QWHCGFSZSA-N
MW339.48 g/mol
LogP2.51
Rot. Bonds5

About (2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide

(2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide (PubChem CID 94818363) has the molecular formula C17H26FN3OS and a molecular weight of 339.48 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide
PubChem CID94818363
Molecular FormulaC17H26FN3OS
Molecular Weight339.48 g/mol
Exact Mass339.18
IUPAC Name(2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide
SMILESCS[C@H](C)C(=O)N[C@@H](C)c1cc(F)ccc1N1CCN(C)CC1
InChIInChI=1S/C17H26FN3OS/c1-12(19-17(22)13(2)23-4)15-11-14(18)5-6-16(15)21-9-7-20(3)8-10-21/h5-6,11-13H,7-10H2,1-4H3,(H,19,22)/t12-,13+/m0/s1
InChIKeyVCVOBHTVDGKZSJ-QWHCGFSZSA-N
XLogP2.51
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-(4-fluorophenyl)acetamide
CID 97088185
1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 110922301
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide
CID 119902788
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 51105766
N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-2-carboxamide
CID 94816152
N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-6-methylpyridine-3-carboxamide
CID 95689792
(2R)-2-amino-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]propanamide
CID 119902822
(2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide
CID 120635063
(1R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-(4-fluorophenyl)ethanamine
CID 97322165
N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-imidazol-1-ylpropanamide
CID 95302428
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 60616711
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide
CID 86877247

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide?
The IUPAC name of (2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide (CID 94818363) is (2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide?
The canonical SMILES for (2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide is CS[C@H](C)C(=O)N[C@@H](C)c1cc(F)ccc1N1CCN(C)CC1.
What is the InChIKey of (2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide?
The InChIKey is VCVOBHTVDGKZSJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H26FN3OS/c1-12(19-17(22)13(2)23-4)15-11-14(18)5-6-16(15)21-9-7-20(3)8-10-21/h5-6,11-13H,7-10H2,1-4H3,(H,19,22)/t12-,13+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide?
(2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide has a molecular weight of 339.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide is sourced from PubChem (CID 94818363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).