5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide

C20H22N4O3S — CID 20819233

IUPAC5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide
SMILESO=C(CCCC(=O)c1cccs1)NCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C20H22N4O3S/c25-16(17-9-4-13-28-17)8-3-10-18(26)21-11-5-12-22-19-14-6-1-2-7-15(14)20(27)24-23-19/h1-2,4,6-7,9,13H,3,5,8,10-12H2,(H,21,26)(H,22,23)(H,24,27)
InChIKeyMYIMHQXPSCRTSZ-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.96
Rot. Bonds10

About 5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide

5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide (PubChem CID 20819233) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide.

Molecular Properties

Compound Name5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide
PubChem CID20819233
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide
SMILESO=C(CCCC(=O)c1cccs1)NCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C20H22N4O3S/c25-16(17-9-4-13-28-17)8-3-10-18(26)21-11-5-12-22-19-14-6-1-2-7-15(14)20(27)24-23-19/h1-2,4,6-7,9,13H,3,5,8,10-12H2,(H,21,26)(H,22,23)(H,24,27)
InChIKeyMYIMHQXPSCRTSZ-UHFFFAOYSA-N
XLogP2.96
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide
CID 20819526
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide
CID 91248532
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-2-phenylsulfanylacetamide
CID 20819446
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 20819490
phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
CID 20819597
N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide
CID 20819549
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
CID 20819493
4-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide
CID 20819157
3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 91083495
1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
CID 20818795
3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819045
5-oxo-N-[(2-oxo-1H-quinolin-3-yl)methyl]-5-thiophen-2-ylpentanamide
CID 110616660

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide?
The IUPAC name of 5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide (CID 20819233) is 5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide.
What is the SMILES notation for 5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide?
The canonical SMILES for 5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide is O=C(CCCC(=O)c1cccs1)NCCCNc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide?
The InChIKey is MYIMHQXPSCRTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c25-16(17-9-4-13-28-17)8-3-10-18(26)21-11-5-12-22-19-14-6-1-2-7-15(14)20(27)24-23-19/h1-2,4,6-7,9,13H,3,5,8,10-12H2,(H,21,26)(H,22,23)(H,24,27).
What are the key properties of 5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide?
5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide has a molecular weight of 398.49 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide is sourced from PubChem (CID 20819233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).