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

C27H23N3O3S — CID 55330223

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1CSc1nc2ccccc2o1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C27H23N3O3S/c31-26(30-15-13-18(14-16-30)25-28-21-9-3-5-11-23(21)32-25)20-8-2-1-7-19(20)17-34-27-29-22-10-4-6-12-24(22)33-27/h1-12,18H,13-17H2
InChIKeyWKNMDQFHXVPEHW-UHFFFAOYSA-N
MW469.57 g/mol
LogP6.28
Rot. Bonds5

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

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone (PubChem CID 55330223) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone
PubChem CID55330223
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1CSc1nc2ccccc2o1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C27H23N3O3S/c31-26(30-15-13-18(14-16-30)25-28-21-9-3-5-11-23(21)32-25)20-8-2-1-7-19(20)17-34-27-29-22-10-4-6-12-24(22)33-27/h1-12,18H,13-17H2
InChIKeyWKNMDQFHXVPEHW-UHFFFAOYSA-N
XLogP6.28
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone with MolForge

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Related Compounds

[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-morpholin-4-ylmethanone
CID 36708523
methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
CID 47004986
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 78774106
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769633
2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide
CID 51246666
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790817
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 75981530
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 34858657
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 37330856
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112804604
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 51144949
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
CID 17011771

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone (CID 55330223) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone is O=C(c1ccccc1CSc1nc2ccccc2o1)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone?
The InChIKey is WKNMDQFHXVPEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c31-26(30-15-13-18(14-16-30)25-28-21-9-3-5-11-23(21)32-25)20-8-2-1-7-19(20)17-34-27-29-22-10-4-6-12-24(22)33-27/h1-12,18H,13-17H2.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone has a molecular weight of 469.57 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 55330223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).