[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone

C27H25FN4O5S — CID 56646152

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1
InChIInChI=1S/C27H25FN4O5S/c1-18-26(19(2)37-30-18)38(34,35)32-16-14-31(15-17-32)27(33)25-5-3-4-24(29-25)20-6-10-22(11-7-20)36-23-12-8-21(28)9-13-23/h3-13H,14-17H2,1-2H3
InChIKeyIUFQSVOPRWJQQJ-UHFFFAOYSA-N
MW536.59 g/mol
LogP4.43
Rot. Bonds6

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone (PubChem CID 56646152) has the molecular formula C27H25FN4O5S and a molecular weight of 536.59 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone
PubChem CID56646152
Molecular FormulaC27H25FN4O5S
Molecular Weight536.59 g/mol
Exact Mass536.15
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1
InChIInChI=1S/C27H25FN4O5S/c1-18-26(19(2)37-30-18)38(34,35)32-16-14-31(15-17-32)27(33)25-5-3-4-24(29-25)20-6-10-22(11-7-20)36-23-12-8-21(28)9-13-23/h3-13H,14-17H2,1-2H3
InChIKeyIUFQSVOPRWJQQJ-UHFFFAOYSA-N
XLogP4.43
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone (CID 56646152) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone is Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone?
The InChIKey is IUFQSVOPRWJQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O5S/c1-18-26(19(2)37-30-18)38(34,35)32-16-14-31(15-17-32)27(33)25-5-3-4-24(29-25)20-6-10-22(11-7-20)36-23-12-8-21(28)9-13-23/h3-13H,14-17H2,1-2H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone has a molecular weight of 536.59 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone is sourced from PubChem (CID 56646152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).