3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one

C18H19FN2O3S — CID 71896984

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
SMILESCc1nc(SC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)oc1C
InChIInChI=1S/C18H19FN2O3S/c1-11-12(2)24-18(20-11)25-15-5-3-4-10-21(17(15)23)16(22)13-6-8-14(19)9-7-13/h6-9,15H,3-5,10H2,1-2H3
InChIKeyISAACWNQAMUSDG-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.74
Rot. Bonds3

About 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one (PubChem CID 71896984) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
PubChem CID71896984
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
SMILESCc1nc(SC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)oc1C
InChIInChI=1S/C18H19FN2O3S/c1-11-12(2)24-18(20-11)25-15-5-3-4-10-21(17(15)23)16(22)13-6-8-14(19)9-7-13/h6-9,15H,3-5,10H2,1-2H3
InChIKeyISAACWNQAMUSDG-UHFFFAOYSA-N
XLogP3.74
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one (CID 71896984) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one is Cc1nc(SC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
The InChIKey is ISAACWNQAMUSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-11-12(2)24-18(20-11)25-15-5-3-4-10-21(17(15)23)16(22)13-6-8-14(19)9-7-13/h6-9,15H,3-5,10H2,1-2H3.
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one has a molecular weight of 362.43 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one is sourced from PubChem (CID 71896984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).