N'-(2-phenylsulfanylphenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]oxamide

C21H20N4O2S — CID 99718936

IUPACN'-(2-phenylsulfanylphenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]oxamide
SMILESO=C(Nc1ccccc1Sc1ccccc1)C(=O)N[C@H]1CCc2[nH]ncc2C1
InChIInChI=1S/C21H20N4O2S/c26-20(23-15-10-11-17-14(12-15)13-22-25-17)21(27)24-18-8-4-5-9-19(18)28-16-6-2-1-3-7-16/h1-9,13,15H,10-12H2,(H,22,25)(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeySYMUSUIZYVZWJT-HNNXBMFYSA-N
MW392.48 g/mol
LogP3.17
Rot. Bonds4

About N'-(2-phenylsulfanylphenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]oxamide

N'-(2-phenylsulfanylphenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]oxamide (PubChem CID 99718936) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N'-(2-phenylsulfanylphenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]oxamide.

Molecular Properties

Compound NameN'-(2-phenylsulfanylphenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]oxamide
PubChem CID99718936
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN'-(2-phenylsulfanylphenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]oxamide
SMILESO=C(Nc1ccccc1Sc1ccccc1)C(=O)N[C@H]1CCc2[nH]ncc2C1
InChIInChI=1S/C21H20N4O2S/c26-20(23-15-10-11-17-14(12-15)13-22-25-17)21(27)24-18-8-4-5-9-19(18)28-16-6-2-1-3-7-16/h1-9,13,15H,10-12H2,(H,22,25)(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeySYMUSUIZYVZWJT-HNNXBMFYSA-N
XLogP3.17
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-phenylsulfanylphenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]oxamide?
The IUPAC name of N'-(2-phenylsulfanylphenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]oxamide (CID 99718936) is N'-(2-phenylsulfanylphenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]oxamide.
What is the SMILES notation for N'-(2-phenylsulfanylphenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]oxamide?
The canonical SMILES for N'-(2-phenylsulfanylphenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]oxamide is O=C(Nc1ccccc1Sc1ccccc1)C(=O)N[C@H]1CCc2[nH]ncc2C1.
What is the InChIKey of N'-(2-phenylsulfanylphenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]oxamide?
The InChIKey is SYMUSUIZYVZWJT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-20(23-15-10-11-17-14(12-15)13-22-25-17)21(27)24-18-8-4-5-9-19(18)28-16-6-2-1-3-7-16/h1-9,13,15H,10-12H2,(H,22,25)(H,23,26)(H,24,27)/t15-/m0/s1.
What are the key properties of N'-(2-phenylsulfanylphenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]oxamide?
N'-(2-phenylsulfanylphenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]oxamide has a molecular weight of 392.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-phenylsulfanylphenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]oxamide is sourced from PubChem (CID 99718936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).