2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide

C20H32FN5OS — CID 110041238

IUPAC2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCSCCN/C(=N\CC(=O)N(C)C)NC1CCCN(c2ccc(F)cc2C)C1
InChIInChI=1S/C20H32FN5OS/c1-15-12-16(21)7-8-18(15)26-10-5-6-17(14-26)24-20(22-9-11-28-4)23-13-19(27)25(2)3/h7-8,12,17H,5-6,9-11,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyBZRKWCZILHOZCQ-UHFFFAOYSA-N
MW409.58 g/mol
LogP2.09
Rot. Bonds7

About 2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110041238) has the molecular formula C20H32FN5OS and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110041238
Molecular FormulaC20H32FN5OS
Molecular Weight409.58 g/mol
Exact Mass409.23
IUPAC Name2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCSCCN/C(=N\CC(=O)N(C)C)NC1CCCN(c2ccc(F)cc2C)C1
InChIInChI=1S/C20H32FN5OS/c1-15-12-16(21)7-8-18(15)26-10-5-6-17(14-26)24-20(22-9-11-28-4)23-13-19(27)25(2)3/h7-8,12,17H,5-6,9-11,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyBZRKWCZILHOZCQ-UHFFFAOYSA-N
XLogP2.09
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041319
2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045494
N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110042103
2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide
CID 119883950
2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041282
2-[[[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039985
1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111996014
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111907240
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide
CID 110047540
2-[[[[1-(2-fluorophenyl)piperidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049272
(2R)-2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide
CID 119883938
N-[(3R)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 95629403

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110041238) is 2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide is CSCCN/C(=N\CC(=O)N(C)C)NC1CCCN(c2ccc(F)cc2C)C1.
What is the InChIKey of 2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is BZRKWCZILHOZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN5OS/c1-15-12-16(21)7-8-18(15)26-10-5-6-17(14-26)24-20(22-9-11-28-4)23-13-19(27)25(2)3/h7-8,12,17H,5-6,9-11,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 409.58 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110041238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).