1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone

C22H23N3O3S — CID 5243267

IUPAC1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(CSc3nc4c(C)cccc4o3)c2)CC1
InChIInChI=1S/C22H23N3O3S/c1-15-5-3-8-19-20(15)23-22(28-19)29-14-17-6-4-7-18(13-17)21(27)25-11-9-24(10-12-25)16(2)26/h3-8,13H,9-12,14H2,1-2H3
InChIKeyNNUWGQOSLIXZRQ-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.73
Rot. Bonds4

About 1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone

1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 5243267) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
PubChem CID5243267
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(CSc3nc4c(C)cccc4o3)c2)CC1
InChIInChI=1S/C22H23N3O3S/c1-15-5-3-8-19-20(15)23-22(28-19)29-14-17-6-4-7-18(13-17)21(27)25-11-9-24(10-12-25)16(2)26/h3-8,13H,9-12,14H2,1-2H3
InChIKeyNNUWGQOSLIXZRQ-UHFFFAOYSA-N
XLogP3.73
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

[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-propan-2-ylbenzamide
CID 811225
[4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3694638
[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3878115
3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7236992
(4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 1200687
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 1200691
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 1200810
(4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 1200787
3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42771885
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1200723
[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 1200747

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone (CID 5243267) is 1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cccc(CSc3nc4c(C)cccc4o3)c2)CC1.
What is the InChIKey of 1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is NNUWGQOSLIXZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-15-5-3-8-19-20(15)23-22(28-19)29-14-17-6-4-7-18(13-17)21(27)25-11-9-24(10-12-25)16(2)26/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 409.51 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 5243267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).