N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide

C22H22N4O2S — CID 100669101

IUPACN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide
SMILESCn1ccnc1Sc1ccc(NC(=O)C(=O)NC2(c3ccccc3)CCC2)cc1
InChIInChI=1S/C22H22N4O2S/c1-26-15-14-23-21(26)29-18-10-8-17(9-11-18)24-19(27)20(28)25-22(12-5-13-22)16-6-3-2-4-7-16/h2-4,6-11,14-15H,5,12-13H2,1H3,(H,24,27)(H,25,28)
InChIKeyQQWSNFWSIBOXNN-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.71
Rot. Bonds5

About N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide

N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide (PubChem CID 100669101) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide.

Molecular Properties

Compound NameN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide
PubChem CID100669101
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide
SMILESCn1ccnc1Sc1ccc(NC(=O)C(=O)NC2(c3ccccc3)CCC2)cc1
InChIInChI=1S/C22H22N4O2S/c1-26-15-14-23-21(26)29-18-10-8-17(9-11-18)24-19(27)20(28)25-22(12-5-13-22)16-6-3-2-4-7-16/h2-4,6-11,14-15H,5,12-13H2,1H3,(H,24,27)(H,25,28)
InChIKeyQQWSNFWSIBOXNN-UHFFFAOYSA-N
XLogP3.71
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide?
The IUPAC name of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide (CID 100669101) is N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide.
What is the SMILES notation for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide?
The canonical SMILES for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide is Cn1ccnc1Sc1ccc(NC(=O)C(=O)NC2(c3ccccc3)CCC2)cc1.
What is the InChIKey of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide?
The InChIKey is QQWSNFWSIBOXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-26-15-14-23-21(26)29-18-10-8-17(9-11-18)24-19(27)20(28)25-22(12-5-13-22)16-6-3-2-4-7-16/h2-4,6-11,14-15H,5,12-13H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide?
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide has a molecular weight of 406.51 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide is sourced from PubChem (CID 100669101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).