[3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C25H26FN3O2S — CID 15999726

IUPAC[3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(SCc4cccc(F)c4)c(N)c3)CC2)cc1
InChIInChI=1S/C25H26FN3O2S/c1-31-22-8-6-21(7-9-22)28-11-13-29(14-12-28)25(30)19-5-10-24(23(27)16-19)32-17-18-3-2-4-20(26)15-18/h2-10,15-16H,11-14,17,27H2,1H3
InChIKeyOFDKLRSCRRMOKW-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.67
Rot. Bonds6

About [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 15999726) has the molecular formula C25H26FN3O2S and a molecular weight of 451.57 g/mol. Its IUPAC name is [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID15999726
Molecular FormulaC25H26FN3O2S
Molecular Weight451.57 g/mol
Exact Mass451.17
IUPAC Name[3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(SCc4cccc(F)c4)c(N)c3)CC2)cc1
InChIInChI=1S/C25H26FN3O2S/c1-31-22-8-6-21(7-9-22)28-11-13-29(14-12-28)25(30)19-5-10-24(23(27)16-19)32-17-18-3-2-4-20(26)15-18/h2-10,15-16H,11-14,17,27H2,1H3
InChIKeyOFDKLRSCRRMOKW-UHFFFAOYSA-N
XLogP4.67
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone
CID 4159328
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3953836
2-(3-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 112996017
[3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 100634630
ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113079816
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568237
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 1126140
[4-(methoxymethyl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6498957
(2,6-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 896999
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3448606
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
5-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 43304406

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 15999726) is [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3ccc(SCc4cccc(F)c4)c(N)c3)CC2)cc1.
What is the InChIKey of [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is OFDKLRSCRRMOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2S/c1-31-22-8-6-21(7-9-22)28-11-13-29(14-12-28)25(30)19-5-10-24(23(27)16-19)32-17-18-3-2-4-20(26)15-18/h2-10,15-16H,11-14,17,27H2,1H3.
What are the key properties of [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 451.57 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 15999726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).