(4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone

C22H25N3O2S — CID 1200687

IUPAC(4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
SMILESCCN1CCN(C(=O)c2cccc(CSc3nc4cc(C)ccc4o3)c2)CC1
InChIInChI=1S/C22H25N3O2S/c1-3-24-9-11-25(12-10-24)21(26)18-6-4-5-17(14-18)15-28-22-23-19-13-16(2)7-8-20(19)27-22/h4-8,13-14H,3,9-12,15H2,1-2H3
InChIKeyIFYKPIQAJFBLMI-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.21
Rot. Bonds5

About (4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone

(4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone (PubChem CID 1200687) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
PubChem CID1200687
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
SMILESCCN1CCN(C(=O)c2cccc(CSc3nc4cc(C)ccc4o3)c2)CC1
InChIInChI=1S/C22H25N3O2S/c1-3-24-9-11-25(12-10-24)21(26)18-6-4-5-17(14-18)15-28-22-23-19-13-16(2)7-8-20(19)27-22/h4-8,13-14H,3,9-12,15H2,1-2H3
InChIKeyIFYKPIQAJFBLMI-UHFFFAOYSA-N
XLogP4.21
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 1200691
3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 1200685
1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 5243267
ethane;(4-ethylpiperazin-1-yl)-(3-methylphenyl)methanone
CID 143519775
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 78774106
[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 83286480
[4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 5211155
[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 811223
[3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 4045647
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4299873
[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 32970266
[4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3540578

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone (CID 1200687) is (4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone is CCN1CCN(C(=O)c2cccc(CSc3nc4cc(C)ccc4o3)c2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone?
The InChIKey is IFYKPIQAJFBLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-3-24-9-11-25(12-10-24)21(26)18-6-4-5-17(14-18)15-28-22-23-19-13-16(2)7-8-20(19)27-22/h4-8,13-14H,3,9-12,15H2,1-2H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone?
(4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone has a molecular weight of 395.53 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 1200687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).