4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide

C26H35N5O3S — CID 131954159

IUPAC4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide
SMILESO=C(CCCSC1NC(=O)C2CCCCC2N1)NC1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C26H35N5O3S/c32-22(11-6-16-35-26-28-21-10-5-4-9-20(21)23(33)29-26)27-19-14-12-18(13-15-19)25-31-30-24(34-25)17-7-2-1-3-8-17/h1-3,7-8,18-21,26,28H,4-6,9-16H2,(H,27,32)(H,29,33)
InChIKeyQZMQJULUNYAEDM-UHFFFAOYSA-N
MW497.67 g/mol
LogP3.95
Rot. Bonds8

About 4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide

4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide (PubChem CID 131954159) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is 4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide.

Molecular Properties

Compound Name4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide
PubChem CID131954159
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide
SMILESO=C(CCCSC1NC(=O)C2CCCCC2N1)NC1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C26H35N5O3S/c32-22(11-6-16-35-26-28-21-10-5-4-9-20(21)23(33)29-26)27-19-14-12-18(13-15-19)25-31-30-24(34-25)17-7-2-1-3-8-17/h1-3,7-8,18-21,26,28H,4-6,9-16H2,(H,27,32)(H,29,33)
InChIKeyQZMQJULUNYAEDM-UHFFFAOYSA-N
XLogP3.95
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide 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 4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide?
The IUPAC name of 4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide (CID 131954159) is 4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide.
What is the SMILES notation for 4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide?
The canonical SMILES for 4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide is O=C(CCCSC1NC(=O)C2CCCCC2N1)NC1CCC(c2nnc(-c3ccccc3)o2)CC1.
What is the InChIKey of 4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide?
The InChIKey is QZMQJULUNYAEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S/c32-22(11-6-16-35-26-28-21-10-5-4-9-20(21)23(33)29-26)27-19-14-12-18(13-15-19)25-31-30-24(34-25)17-7-2-1-3-8-17/h1-3,7-8,18-21,26,28H,4-6,9-16H2,(H,27,32)(H,29,33).
What are the key properties of 4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide?
4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide has a molecular weight of 497.67 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide is sourced from PubChem (CID 131954159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).