N'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide

C21H28N4O2S — CID 86881140

IUPACN'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide
SMILESCc1cc(SC(C)(C)C)ccc1NC(=O)C(=O)NC1CCCc2c1cnn2C
InChIInChI=1S/C21H28N4O2S/c1-13-11-14(28-21(2,3)4)9-10-16(13)23-19(26)20(27)24-17-7-6-8-18-15(17)12-22-25(18)5/h9-12,17H,6-8H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyXSHRWGJQEHSZSC-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.75
Rot. Bonds3

About N'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide

N'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide (PubChem CID 86881140) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide.

Molecular Properties

Compound NameN'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide
PubChem CID86881140
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide
SMILESCc1cc(SC(C)(C)C)ccc1NC(=O)C(=O)NC1CCCc2c1cnn2C
InChIInChI=1S/C21H28N4O2S/c1-13-11-14(28-21(2,3)4)9-10-16(13)23-19(26)20(27)24-17-7-6-8-18-15(17)12-22-25(18)5/h9-12,17H,6-8H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyXSHRWGJQEHSZSC-UHFFFAOYSA-N
XLogP3.75
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.75
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'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide
CID 47044392
N'-(2,3-dihydro-1H-inden-5-yl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide
CID 56795741
3-amino-3-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)butanamide
CID 64683649
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropanecarboxamide
CID 42958313
2-methoxy-2-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide
CID 113233382
2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569374
1-(5-methyl-1,2-oxazol-3-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 47026059
1-methyl-N-(2-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 43719996
2-cyano-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetamide
CID 110470107
2-(3,4-dimethoxyphenyl)-N-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 94080097
(E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide
CID 110470220
2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 55738803

Frequently Asked Questions

What is the IUPAC name of N'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide?
The IUPAC name of N'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide (CID 86881140) is N'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide.
What is the SMILES notation for N'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide?
The canonical SMILES for N'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide is Cc1cc(SC(C)(C)C)ccc1NC(=O)C(=O)NC1CCCc2c1cnn2C.
What is the InChIKey of N'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide?
The InChIKey is XSHRWGJQEHSZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-13-11-14(28-21(2,3)4)9-10-16(13)23-19(26)20(27)24-17-7-6-8-18-15(17)12-22-25(18)5/h9-12,17H,6-8H2,1-5H3,(H,23,26)(H,24,27).
What are the key properties of N'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide?
N'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide has a molecular weight of 400.55 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-tert-butylsulfanyl-2-methylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide is sourced from PubChem (CID 86881140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).