4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine

C24H29FN6O2S — CID 145113448

IUPAC4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine
SMILESCCN(Sc1cccc(F)c1)c1ncnc(N2CCN(Cc3ccc(OC)c(OC)c3)CC2)n1
InChIInChI=1S/C24H29FN6O2S/c1-4-31(34-20-7-5-6-19(25)15-20)24-27-17-26-23(28-24)30-12-10-29(11-13-30)16-18-8-9-21(32-2)22(14-18)33-3/h5-9,14-15,17H,4,10-13,16H2,1-3H3
InChIKeyVZVBUQWMWKHTCF-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.88
Rot. Bonds9

About 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine

4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine (PubChem CID 145113448) has the molecular formula C24H29FN6O2S and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine
PubChem CID145113448
Molecular FormulaC24H29FN6O2S
Molecular Weight484.60 g/mol
Exact Mass484.21
IUPAC Name4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine
SMILESCCN(Sc1cccc(F)c1)c1ncnc(N2CCN(Cc3ccc(OC)c(OC)c3)CC2)n1
InChIInChI=1S/C24H29FN6O2S/c1-4-31(34-20-7-5-6-19(25)15-20)24-27-17-26-23(28-24)30-12-10-29(11-13-30)16-18-8-9-21(32-2)22(14-18)33-3/h5-9,14-15,17H,4,10-13,16H2,1-3H3
InChIKeyVZVBUQWMWKHTCF-UHFFFAOYSA-N
XLogP3.88
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methoxypyrimidine
CID 146074484
1-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 792533
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 154580953
2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 3756796
4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline
CID 145113361
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 1148322
1-butyl-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 174368866
bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride
CID 23618065
(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8721373
1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane
CID 145113172
1-(3,5-dichloro-2-pyridinyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 112772605
6-[(3-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960851

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine (CID 145113448) is 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine is CCN(Sc1cccc(F)c1)c1ncnc(N2CCN(Cc3ccc(OC)c(OC)c3)CC2)n1.
What is the InChIKey of 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine?
The InChIKey is VZVBUQWMWKHTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2S/c1-4-31(34-20-7-5-6-19(25)15-20)24-27-17-26-23(28-24)30-12-10-29(11-13-30)16-18-8-9-21(32-2)22(14-18)33-3/h5-9,14-15,17H,4,10-13,16H2,1-3H3.
What are the key properties of 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine?
4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine has a molecular weight of 484.60 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 145113448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).