N-[3-[methyl-(1-methylimidazol-2-yl)sulfanylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide

C18H21N5O2S — CID 144922104

IUPACN-[3-[methyl-(1-methylimidazol-2-yl)sulfanylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCN(CCCNC(=O)c1cc(-c2ccccc2)on1)Sc1nccn1C
InChIInChI=1S/C18H21N5O2S/c1-22-12-10-20-18(22)26-23(2)11-6-9-19-17(24)15-13-16(25-21-15)14-7-4-3-5-8-14/h3-5,7-8,10,12-13H,6,9,11H2,1-2H3,(H,19,24)
InChIKeyZIXADQWLASYDPZ-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.83
Rot. Bonds8

About N-[3-[methyl-(1-methylimidazol-2-yl)sulfanylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide

N-[3-[methyl-(1-methylimidazol-2-yl)sulfanylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 144922104) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-[3-[methyl-(1-methylimidazol-2-yl)sulfanylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[methyl-(1-methylimidazol-2-yl)sulfanylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID144922104
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN-[3-[methyl-(1-methylimidazol-2-yl)sulfanylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCN(CCCNC(=O)c1cc(-c2ccccc2)on1)Sc1nccn1C
InChIInChI=1S/C18H21N5O2S/c1-22-12-10-20-18(22)26-23(2)11-6-9-19-17(24)15-13-16(25-21-15)14-7-4-3-5-8-14/h3-5,7-8,10,12-13H,6,9,11H2,1-2H3,(H,19,24)
InChIKeyZIXADQWLASYDPZ-UHFFFAOYSA-N
XLogP2.83
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl-(1-methylimidazol-2-yl)sulfanylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-[methyl-(1-methylimidazol-2-yl)sulfanylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 144922104) is N-[3-[methyl-(1-methylimidazol-2-yl)sulfanylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-[methyl-(1-methylimidazol-2-yl)sulfanylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-[methyl-(1-methylimidazol-2-yl)sulfanylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide is CN(CCCNC(=O)c1cc(-c2ccccc2)on1)Sc1nccn1C.
What is the InChIKey of N-[3-[methyl-(1-methylimidazol-2-yl)sulfanylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is ZIXADQWLASYDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-22-12-10-20-18(22)26-23(2)11-6-9-19-17(24)15-13-16(25-21-15)14-7-4-3-5-8-14/h3-5,7-8,10,12-13H,6,9,11H2,1-2H3,(H,19,24).
What are the key properties of N-[3-[methyl-(1-methylimidazol-2-yl)sulfanylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[3-[methyl-(1-methylimidazol-2-yl)sulfanylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 371.47 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl-(1-methylimidazol-2-yl)sulfanylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 144922104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).