[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone

C24H26FN3O2S — CID 34652588

IUPAC[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1noc(C)c1CSc1ccccc1C(=O)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C24H26FN3O2S/c1-17-21(18(2)30-26-17)16-31-23-10-6-4-8-20(23)24(29)28-13-11-27(12-14-28)15-19-7-3-5-9-22(19)25/h3-10H,11-16H2,1-2H3
InChIKeyQMWUSIFDSPQINT-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.68
Rot. Bonds6

About [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone

[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 34652588) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID34652588
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1noc(C)c1CSc1ccccc1C(=O)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C24H26FN3O2S/c1-17-21(18(2)30-26-17)16-31-23-10-6-4-8-20(23)24(29)28-13-11-27(12-14-28)15-19-7-3-5-9-22(19)25/h3-10H,11-16H2,1-2H3
InChIKeyQMWUSIFDSPQINT-UHFFFAOYSA-N
XLogP4.68
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 31114163
(4-aminopiperidin-1-yl)-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 119375601
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562671
7-[[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 43045484
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 30752824
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 35437433
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46412577
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 34858657
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 120817912
[2-(difluoromethoxy)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55544136
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 35252936
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541145

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 34652588) is [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1noc(C)c1CSc1ccccc1C(=O)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is QMWUSIFDSPQINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-17-21(18(2)30-26-17)16-31-23-10-6-4-8-20(23)24(29)28-13-11-27(12-14-28)15-19-7-3-5-9-22(19)25/h3-10H,11-16H2,1-2H3.
What are the key properties of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 439.56 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 34652588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).