N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide

C23H25N7O4S — CID 91435045

IUPACN-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCC(=O)Nc1cc(-c2noc(CCC(=O)NCCCNC3=C4C=CC=CC4C(=O)N=N3)n2)cs1
InChIInChI=1S/C23H25N7O4S/c1-2-17(31)26-20-12-14(13-35-20)21-27-19(34-30-21)9-8-18(32)24-10-5-11-25-22-15-6-3-4-7-16(15)23(33)29-28-22/h3-4,6-7,12-13,16,25H,2,5,8-11H2,1H3,(H,24,32)(H,26,31)
InChIKeyHQSZYUJMXBAKGL-UHFFFAOYSA-N
MW495.57 g/mol
LogP3.12
Rot. Bonds11

About N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide

N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 91435045) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID91435045
Molecular FormulaC23H25N7O4S
Molecular Weight495.57 g/mol
Exact Mass495.17
IUPAC NameN-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCC(=O)Nc1cc(-c2noc(CCC(=O)NCCCNC3=C4C=CC=CC4C(=O)N=N3)n2)cs1
InChIInChI=1S/C23H25N7O4S/c1-2-17(31)26-20-12-14(13-35-20)21-27-19(34-30-21)9-8-18(32)24-10-5-11-25-22-15-6-3-4-7-16(15)23(33)29-28-22/h3-4,6-7,12-13,16,25H,2,5,8-11H2,1H3,(H,24,32)(H,26,31)
InChIKeyHQSZYUJMXBAKGL-UHFFFAOYSA-N
XLogP3.12
TPSA150.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
CID 90853501
3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
CID 91537988
N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 91576431
3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
CID 90773794
3-[3-[6-(dimethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
CID 162293229
4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide
CID 91002925
3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
CID 162299644
3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
CID 162292250
N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
CID 91548276
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide
CID 91295072
benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate
CID 91461658
3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
CID 162299669

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide (CID 91435045) is N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide is CCC(=O)Nc1cc(-c2noc(CCC(=O)NCCCNC3=C4C=CC=CC4C(=O)N=N3)n2)cs1.
What is the InChIKey of N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is HQSZYUJMXBAKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S/c1-2-17(31)26-20-12-14(13-35-20)21-27-19(34-30-21)9-8-18(32)24-10-5-11-25-22-15-6-3-4-7-16(15)23(33)29-28-22/h3-4,6-7,12-13,16,25H,2,5,8-11H2,1H3,(H,24,32)(H,26,31).
What are the key properties of N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide?
N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 495.57 g/mol, XLogP of 3.12, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 91435045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).