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

C26H26N4O3S — CID 76685129

IUPAC3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
SMILESO=C(CCSc1cc2ccccc2c(=O)[nH]1)NC1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C26H26N4O3S/c31-22(14-15-34-23-16-19-8-4-5-9-21(19)24(32)28-23)27-20-12-10-18(11-13-20)26-30-29-25(33-26)17-6-2-1-3-7-17/h1-9,16,18,20H,10-15H2,(H,27,31)(H,28,32)
InChIKeyFCFHPTNBJOSUKF-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.90
Rot. Bonds7

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

3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide (PubChem CID 76685129) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
PubChem CID76685129
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
SMILESO=C(CCSc1cc2ccccc2c(=O)[nH]1)NC1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C26H26N4O3S/c31-22(14-15-34-23-16-19-8-4-5-9-21(19)24(32)28-23)27-20-12-10-18(11-13-20)26-30-29-25(33-26)17-6-2-1-3-7-17/h1-9,16,18,20H,10-15H2,(H,27,31)(H,28,32)
InChIKeyFCFHPTNBJOSUKF-UHFFFAOYSA-N
XLogP4.90
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
The IUPAC name of 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide (CID 76685129) is 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide.
What is the SMILES notation for 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
The canonical SMILES for 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide is O=C(CCSc1cc2ccccc2c(=O)[nH]1)NC1CCC(c2nnc(-c3ccccc3)o2)CC1.
What is the InChIKey of 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
The InChIKey is FCFHPTNBJOSUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c31-22(14-15-34-23-16-19-8-4-5-9-21(19)24(32)28-23)27-20-12-10-18(11-13-20)26-30-29-25(33-26)17-6-2-1-3-7-17/h1-9,16,18,20H,10-15H2,(H,27,31)(H,28,32).
What are the key properties of 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide has a molecular weight of 474.59 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide is sourced from PubChem (CID 76685129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).