1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one

C25H27ClN4O3S — CID 24650046

IUPAC1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
SMILESCCN(CC)c1ccc(-c2nnc(SC3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)o2)cc1
InChIInChI=1S/C25H27ClN4O3S/c1-3-29(4-2)20-14-10-17(11-15-20)22-27-28-25(33-22)34-21-7-5-6-16-30(24(21)32)23(31)18-8-12-19(26)13-9-18/h8-15,21H,3-7,16H2,1-2H3
InChIKeyOBVVWDWOOXAFLW-UHFFFAOYSA-N
MW499.04 g/mol
LogP5.55
Rot. Bonds7

About 1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one

1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one (PubChem CID 24650046) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
PubChem CID24650046
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Name1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
SMILESCCN(CC)c1ccc(-c2nnc(SC3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)o2)cc1
InChIInChI=1S/C25H27ClN4O3S/c1-3-29(4-2)20-14-10-17(11-15-20)22-27-28-25(33-22)34-21-7-5-6-16-30(24(21)32)23(31)18-8-12-19(26)13-9-18/h8-15,21H,3-7,16H2,1-2H3
InChIKeyOBVVWDWOOXAFLW-UHFFFAOYSA-N
XLogP5.55
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one?
The IUPAC name of 1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one (CID 24650046) is 1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for 1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one?
The canonical SMILES for 1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one is CCN(CC)c1ccc(-c2nnc(SC3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)o2)cc1.
What is the InChIKey of 1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one?
The InChIKey is OBVVWDWOOXAFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-3-29(4-2)20-14-10-17(11-15-20)22-27-28-25(33-22)34-21-7-5-6-16-30(24(21)32)23(31)18-8-12-19(26)13-9-18/h8-15,21H,3-7,16H2,1-2H3.
What are the key properties of 1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one?
1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one has a molecular weight of 499.04 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 24650046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).