[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C24H22N4O2S — CID 112790817

IUPAC[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccccc1CSc1nc2ccccc2o1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H22N4O2S/c29-23(28-15-13-27(14-16-28)22-11-5-6-12-25-22)19-8-2-1-7-18(19)17-31-24-26-20-9-3-4-10-21(20)30-24/h1-12H,13-17H2
InChIKeyVFNKGOUYROOIGS-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.48
Rot. Bonds5

About [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 112790817) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID112790817
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccccc1CSc1nc2ccccc2o1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H22N4O2S/c29-23(28-15-13-27(14-16-28)22-11-5-6-12-25-22)19-8-2-1-7-18(19)17-31-24-26-20-9-3-4-10-21(20)30-24/h1-12H,13-17H2
InChIKeyVFNKGOUYROOIGS-UHFFFAOYSA-N
XLogP4.48
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-morpholin-4-ylmethanone
CID 36708523
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 78774106
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone
CID 55330223
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 37330856
methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
CID 47004986
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112804604
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethyl-N-methylbenzamide
CID 134005631
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone
CID 167960657
3-(1,3-benzoxazol-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133279330
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 1200875
[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 32970266
2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzoxazole
CID 24805905

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 112790817) is [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1ccccc1CSc1nc2ccccc2o1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is VFNKGOUYROOIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c29-23(28-15-13-27(14-16-28)22-11-5-6-12-25-22)19-8-2-1-7-18(19)17-31-24-26-20-9-3-4-10-21(20)30-24/h1-12H,13-17H2.
What are the key properties of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 430.53 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112790817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).