[4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C27H24F3N3O2S — CID 3694638

IUPAC[4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1cccc2oc(SCc3ccc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3)nc12
InChIInChI=1S/C27H24F3N3O2S/c1-18-4-2-7-23-24(18)31-26(35-23)36-17-19-8-10-20(11-9-19)25(34)33-14-12-32(13-15-33)22-6-3-5-21(16-22)27(28,29)30/h2-11,16H,12-15,17H2,1H3
InChIKeyLLSZBEREUURNSM-UHFFFAOYSA-N
MW511.57 g/mol
LogP6.41
Rot. Bonds5

About [4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 3694638) has the molecular formula C27H24F3N3O2S and a molecular weight of 511.57 g/mol. Its IUPAC name is [4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID3694638
Molecular FormulaC27H24F3N3O2S
Molecular Weight511.57 g/mol
Exact Mass511.15
IUPAC Name[4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1cccc2oc(SCc3ccc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3)nc12
InChIInChI=1S/C27H24F3N3O2S/c1-18-4-2-7-23-24(18)31-26(35-23)36-17-19-8-10-20(11-9-19)25(34)33-14-12-32(13-15-33)22-6-3-5-21(16-22)27(28,29)30/h2-11,16H,12-15,17H2,1H3
InChIKeyLLSZBEREUURNSM-UHFFFAOYSA-N
XLogP6.41
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 5243267
[4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 5211155
3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42771885
4-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42803255
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 1200747
N,N-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2401851
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 1200810
(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 126470239
(4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 1200787
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 46607984
[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 99953653

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 3694638) is [4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is Cc1cccc2oc(SCc3ccc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3)nc12.
What is the InChIKey of [4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is LLSZBEREUURNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O2S/c1-18-4-2-7-23-24(18)31-26(35-23)36-17-19-8-10-20(11-9-19)25(34)33-14-12-32(13-15-33)22-6-3-5-21(16-22)27(28,29)30/h2-11,16H,12-15,17H2,1H3.
What are the key properties of [4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 511.57 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3694638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).