[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone

C25H25N3O3S — CID 34858657

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
SMILESCc1noc(C)c1CSc1ccccc1C(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C25H25N3O3S/c1-16-20(17(2)31-27-16)15-32-23-10-6-3-7-19(23)25(29)28-13-11-18(12-14-28)24-26-21-8-4-5-9-22(21)30-24/h3-10,18H,11-15H2,1-2H3
InChIKeyGTZKULIOFJYKCC-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.74
Rot. Bonds5

About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone (PubChem CID 34858657) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
PubChem CID34858657
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
SMILESCc1noc(C)c1CSc1ccccc1C(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C25H25N3O3S/c1-16-20(17(2)31-27-16)15-32-23-10-6-3-7-19(23)25(29)28-13-11-18(12-14-28)24-26-21-8-4-5-9-22(21)30-24/h3-10,18H,11-15H2,1-2H3
InChIKeyGTZKULIOFJYKCC-UHFFFAOYSA-N
XLogP5.74
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-aminopiperidin-1-yl)-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 119375601
2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide
CID 51246666
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562671
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 120817912
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone
CID 55330223
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541145
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 34652588
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 40957316
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 37000073
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46412577
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7270043
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 46471114

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone (CID 34858657) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone is Cc1noc(C)c1CSc1ccccc1C(=O)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone?
The InChIKey is GTZKULIOFJYKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-16-20(17(2)31-27-16)15-32-23-10-6-3-7-19(23)25(29)28-13-11-18(12-14-28)24-26-21-8-4-5-9-22(21)30-24/h3-10,18H,11-15H2,1-2H3.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone has a molecular weight of 447.56 g/mol, XLogP of 5.74, 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-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone is sourced from PubChem (CID 34858657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).