methyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate

C23H25ClFN5O2S — CID 18768101

IUPACmethyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate
SMILES[H]/N=C(\SC)N(C#N)c1cc(Cl)ccc1OCC(=O)N1CCN(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C23H25ClFN5O2S/c1-16-12-28(13-17-3-6-19(25)7-4-17)9-10-29(16)22(31)14-32-21-8-5-18(24)11-20(21)30(15-26)23(27)33-2/h3-8,11,16,27H,9-10,12-14H2,1-2H3/b27-23-
InChIKeyYGGFXZKYRHQWKW-VYIQYICTSA-N
MW490.00 g/mol
LogP4.18
Rot. Bonds6

About methyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate

methyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate (PubChem CID 18768101) has the molecular formula C23H25ClFN5O2S and a molecular weight of 490.00 g/mol. Its IUPAC name is methyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate
PubChem CID18768101
Molecular FormulaC23H25ClFN5O2S
Molecular Weight490.00 g/mol
Exact Mass489.14
IUPAC Namemethyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate
SMILES[H]/N=C(\SC)N(C#N)c1cc(Cl)ccc1OCC(=O)N1CCN(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C23H25ClFN5O2S/c1-16-12-28(13-17-3-6-19(25)7-4-17)9-10-29(16)22(31)14-32-21-8-5-18(24)11-20(21)30(15-26)23(27)33-2/h3-8,11,16,27H,9-10,12-14H2,1-2H3/b27-23-
InChIKeyYGGFXZKYRHQWKW-VYIQYICTSA-N
XLogP4.18
TPSA83.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 18768109
5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid
CID 11775459
N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263865
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886
2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54459913
3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid
CID 10118180
2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 22264287
2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
CID 10164006
[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268159
2-(2,4-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264813
1-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-1-(4-methylphenyl)urea
CID 154315567
N'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate
CID 176547764

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate (CID 18768101) is methyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate is [H]/N=C(\SC)N(C#N)c1cc(Cl)ccc1OCC(=O)N1CCN(Cc2ccc(F)cc2)CC1C.
What is the InChIKey of methyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate?
The InChIKey is YGGFXZKYRHQWKW-VYIQYICTSA-N. The full InChI is InChI=1S/C23H25ClFN5O2S/c1-16-12-28(13-17-3-6-19(25)7-4-17)9-10-29(16)22(31)14-32-21-8-5-18(24)11-20(21)30(15-26)23(27)33-2/h3-8,11,16,27H,9-10,12-14H2,1-2H3/b27-23-.
What are the key properties of methyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate?
methyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate has a molecular weight of 490.00 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 18768101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).