N'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide

C17H20N4O2S — CID 47044392

IUPACN'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide
SMILESCSc1ccc(NC(=O)C(=O)NC2CCCc3c2cnn3C)cc1
InChIInChI=1S/C17H20N4O2S/c1-21-15-5-3-4-14(13(15)10-18-21)20-17(23)16(22)19-11-6-8-12(24-2)9-7-11/h6-10,14H,3-5H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyKUAMKTGNRRYLMG-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.27
Rot. Bonds3

About N'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide

N'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide (PubChem CID 47044392) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide.

Molecular Properties

Compound NameN'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide
PubChem CID47044392
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameN'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide
SMILESCSc1ccc(NC(=O)C(=O)NC2CCCc3c2cnn3C)cc1
InChIInChI=1S/C17H20N4O2S/c1-21-15-5-3-4-14(13(15)10-18-21)20-17(23)16(22)19-11-6-8-12(24-2)9-7-11/h6-10,14H,3-5H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyKUAMKTGNRRYLMG-UHFFFAOYSA-N
XLogP2.27
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,3-dihydro-1H-inden-5-yl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide
CID 56795741
N'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide
CID 86881140
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropanecarboxamide
CID 42958313
6-fluoro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyridine-3-carboxamide
CID 63979904
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 94178850
(E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide
CID 110470220
1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 94164715
1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 71942472
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-oxopyrrolidine-2-carboxamide
CID 110471734
2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569374
N-(4-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254699
1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(1,3,4-thiadiazol-2-yl)urea
CID 47191515

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide?
The IUPAC name of N'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide (CID 47044392) is N'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide.
What is the SMILES notation for N'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide?
The canonical SMILES for N'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide is CSc1ccc(NC(=O)C(=O)NC2CCCc3c2cnn3C)cc1.
What is the InChIKey of N'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide?
The InChIKey is KUAMKTGNRRYLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-21-15-5-3-4-14(13(15)10-18-21)20-17(23)16(22)19-11-6-8-12(24-2)9-7-11/h6-10,14H,3-5H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide?
N'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide has a molecular weight of 344.44 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide is sourced from PubChem (CID 47044392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).