5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide

C21H23N5O4S — CID 122659834

IUPAC5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
SMILESCNC(=O)NCCCCCSC1=CC(=O)c2n[nH]c(C(=O)Nc3ccccc3)c2C1=O
InChIInChI=1S/C21H23N5O4S/c1-22-21(30)23-10-6-3-7-11-31-15-12-14(27)17-16(19(15)28)18(26-25-17)20(29)24-13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,24,29)(H,25,26)(H2,22,23,30)
InChIKeyMJIIUDNESXJSPK-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.76
Rot. Bonds9

About 5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide

5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide (PubChem CID 122659834) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
PubChem CID122659834
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
SMILESCNC(=O)NCCCCCSC1=CC(=O)c2n[nH]c(C(=O)Nc3ccccc3)c2C1=O
InChIInChI=1S/C21H23N5O4S/c1-22-21(30)23-10-6-3-7-11-31-15-12-14(27)17-16(19(15)28)18(26-25-17)20(29)24-13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,24,29)(H,25,26)(H2,22,23,30)
InChIKeyMJIIUDNESXJSPK-UHFFFAOYSA-N
XLogP2.76
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
CID 123350962
N-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide
CID 160584969
4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid
CID 123306918
3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid
CID 123781585
5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide
CID 122659858
5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide
CID 122659863
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate
CID 122659893
1-dodecyl-3-phenylurea
CID 3697946
3-(phenylcarbamoylamino)propane-1-sulfonic acid
CID 88585167
1-(4-phenylsulfanylbutyl)-3-propylurea
CID 141077267
N-[4-(tetradecylcarbamoylamino)phenyl]benzamide
CID 24820448
1-methyl-3-phenylurea;propane
CID 142949663

Frequently Asked Questions

What is the IUPAC name of 5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide?
The IUPAC name of 5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide (CID 122659834) is 5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide is CNC(=O)NCCCCCSC1=CC(=O)c2n[nH]c(C(=O)Nc3ccccc3)c2C1=O.
What is the InChIKey of 5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide?
The InChIKey is MJIIUDNESXJSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-22-21(30)23-10-6-3-7-11-31-15-12-14(27)17-16(19(15)28)18(26-25-17)20(29)24-13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,24,29)(H,25,26)(H2,22,23,30).
What are the key properties of 5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide?
5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide is sourced from PubChem (CID 122659834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).