N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide

C23H26N4O2S — CID 23449742

IUPACN-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide
SMILESO=C(CCCCN1CCSCC1)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C23H26N4O2S/c28-21(10-3-4-11-27-12-14-30-15-13-27)24-18-7-5-6-17(16-18)22-19-8-1-2-9-20(19)23(29)26-25-22/h1-2,5-9,16H,3-4,10-15H2,(H,24,28)(H,26,29)
InChIKeyNMMRJLRDNPBTPA-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.75
Rot. Bonds7

About N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide

N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide (PubChem CID 23449742) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide.

Molecular Properties

Compound NameN-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide
PubChem CID23449742
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide
SMILESO=C(CCCCN1CCSCC1)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C23H26N4O2S/c28-21(10-3-4-11-27-12-14-30-15-13-27)24-18-7-5-6-17(16-18)22-19-8-1-2-9-20(19)23(29)26-25-22/h1-2,5-9,16H,3-4,10-15H2,(H,24,28)(H,26,29)
InChIKeyNMMRJLRDNPBTPA-UHFFFAOYSA-N
XLogP3.75
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]heptanamide
CID 23449614
5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449738
4-(dimethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449483
4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449518
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide
CID 10150883
5-(tert-butylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449435
2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide
CID 23449429
5-[ethyl(methyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449430
N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-pyrrolidin-1-ylpentanamide
CID 23449484
5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449725
5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449597
5-(furan-2-ylmethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide
CID 23449499

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide?
The IUPAC name of N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide (CID 23449742) is N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide.
What is the SMILES notation for N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide?
The canonical SMILES for N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide is O=C(CCCCN1CCSCC1)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide?
The InChIKey is NMMRJLRDNPBTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c28-21(10-3-4-11-27-12-14-30-15-13-27)24-18-7-5-6-17(16-18)22-19-8-1-2-9-20(19)23(29)26-25-22/h1-2,5-9,16H,3-4,10-15H2,(H,24,28)(H,26,29).
What are the key properties of N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide?
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide has a molecular weight of 422.55 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide is sourced from PubChem (CID 23449742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).