4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline

C26H30FN3O2S — CID 145113361

IUPAC4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline
SMILESCOc1ccc(CN2CCN(c3ccc(NSc4cccc(F)c4)cc3)C[C@@H]2C)cc1OC
InChIInChI=1S/C26H30FN3O2S/c1-19-17-30(14-13-29(19)18-20-7-12-25(31-2)26(15-20)32-3)23-10-8-22(9-11-23)28-33-24-6-4-5-21(27)16-24/h4-12,15-16,19,28H,13-14,17-18H2,1-3H3/t19-/m0/s1
InChIKeyASHCDSSQRJSQST-IBGZPJMESA-N
MW467.61 g/mol
LogP5.67
Rot. Bonds8

About 4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline

4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline (PubChem CID 145113361) has the molecular formula C26H30FN3O2S and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline.

Molecular Properties

Compound Name4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline
PubChem CID145113361
Molecular FormulaC26H30FN3O2S
Molecular Weight467.61 g/mol
Exact Mass467.20
IUPAC Name4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline
SMILESCOc1ccc(CN2CCN(c3ccc(NSc4cccc(F)c4)cc3)C[C@@H]2C)cc1OC
InChIInChI=1S/C26H30FN3O2S/c1-19-17-30(14-13-29(19)18-20-7-12-25(31-2)26(15-20)32-3)23-10-8-22(9-11-23)28-33-24-6-4-5-21(27)16-24/h4-12,15-16,19,28H,13-14,17-18H2,1-3H3/t19-/m0/s1
InChIKeyASHCDSSQRJSQST-IBGZPJMESA-N
XLogP5.67
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide
CID 145113368
(2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine
CID 23395638
4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline
CID 145113430
(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480686
ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid
CID 145113085
1-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)piperazine
CID 59545760
4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane
CID 145113346
4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethyl-N-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine
CID 145113448
3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
CID 23108802
2-[[(2R)-4-(3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 122182830
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane
CID 82303795
(3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134710795

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline?
The IUPAC name of 4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline (CID 145113361) is 4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline.
What is the SMILES notation for 4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline?
The canonical SMILES for 4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline is COc1ccc(CN2CCN(c3ccc(NSc4cccc(F)c4)cc3)C[C@@H]2C)cc1OC.
What is the InChIKey of 4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline?
The InChIKey is ASHCDSSQRJSQST-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30FN3O2S/c1-19-17-30(14-13-29(19)18-20-7-12-25(31-2)26(15-20)32-3)23-10-8-22(9-11-23)28-33-24-6-4-5-21(27)16-24/h4-12,15-16,19,28H,13-14,17-18H2,1-3H3/t19-/m0/s1.
What are the key properties of 4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline?
4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline has a molecular weight of 467.61 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline is sourced from PubChem (CID 145113361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).