4-[(4-oxo-3H-quinolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide

C27H28N4O3S — CID 158920025

IUPAC4-[(4-oxo-3H-quinolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide
SMILESO=C(CCCSC1=Nc2ccccc2C(=O)C1)NC1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C27H28N4O3S/c32-23-17-25(29-22-10-5-4-9-21(22)23)35-16-6-11-24(33)28-20-14-12-19(13-15-20)27-31-30-26(34-27)18-7-2-1-3-8-18/h1-5,7-10,19-20H,6,11-17H2,(H,28,33)
InChIKeyJHSISQBVJMUUGZ-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.71
Rot. Bonds7

About 4-[(4-oxo-3H-quinolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide

4-[(4-oxo-3H-quinolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide (PubChem CID 158920025) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[(4-oxo-3H-quinolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide.

Molecular Properties

Compound Name4-[(4-oxo-3H-quinolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide
PubChem CID158920025
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name4-[(4-oxo-3H-quinolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide
SMILESO=C(CCCSC1=Nc2ccccc2C(=O)C1)NC1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C27H28N4O3S/c32-23-17-25(29-22-10-5-4-9-21(22)23)35-16-6-11-24(33)28-20-14-12-19(13-15-20)27-31-30-26(34-27)18-7-2-1-3-8-18/h1-5,7-10,19-20H,6,11-17H2,(H,28,33)
InChIKeyJHSISQBVJMUUGZ-UHFFFAOYSA-N
XLogP5.71
TPSA97.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-3H-quinolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide?
The IUPAC name of 4-[(4-oxo-3H-quinolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide (CID 158920025) is 4-[(4-oxo-3H-quinolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide.
What is the SMILES notation for 4-[(4-oxo-3H-quinolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide?
The canonical SMILES for 4-[(4-oxo-3H-quinolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide is O=C(CCCSC1=Nc2ccccc2C(=O)C1)NC1CCC(c2nnc(-c3ccccc3)o2)CC1.
What is the InChIKey of 4-[(4-oxo-3H-quinolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide?
The InChIKey is JHSISQBVJMUUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c32-23-17-25(29-22-10-5-4-9-21(22)23)35-16-6-11-24(33)28-20-14-12-19(13-15-20)27-31-30-26(34-27)18-7-2-1-3-8-18/h1-5,7-10,19-20H,6,11-17H2,(H,28,33).
What are the key properties of 4-[(4-oxo-3H-quinolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide?
4-[(4-oxo-3H-quinolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide has a molecular weight of 488.61 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-3H-quinolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide is sourced from PubChem (CID 158920025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).