3-[3-[(1-methylimidazol-2-yl)-sulfinatoamino]propylcarbamoyl]-5-phenyl-1,2-oxazole

C17H18N5O4S- — CID 118368012

IUPAC3-[3-[(1-methylimidazol-2-yl)-sulfinatoamino]propylcarbamoyl]-5-phenyl-1,2-oxazole
SMILESCn1ccnc1N(CCCNC(=O)c1cc(-c2ccccc2)on1)S(=O)[O-]
InChIInChI=1S/C17H19N5O4S/c1-21-11-9-19-17(21)22(27(24)25)10-5-8-18-16(23)14-12-15(26-20-14)13-6-3-2-4-7-13/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,18,23)(H,24,25)/p-1
InChIKeyKFRQVHXOKCKGSI-UHFFFAOYSA-M
MW388.43 g/mol
LogP1.50
Rot. Bonds8

About 3-[3-[(1-methylimidazol-2-yl)-sulfinatoamino]propylcarbamoyl]-5-phenyl-1,2-oxazole

3-[3-[(1-methylimidazol-2-yl)-sulfinatoamino]propylcarbamoyl]-5-phenyl-1,2-oxazole (PubChem CID 118368012) has the molecular formula C17H18N5O4S- and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-[3-[(1-methylimidazol-2-yl)-sulfinatoamino]propylcarbamoyl]-5-phenyl-1,2-oxazole.

Molecular Properties

Compound Name3-[3-[(1-methylimidazol-2-yl)-sulfinatoamino]propylcarbamoyl]-5-phenyl-1,2-oxazole
PubChem CID118368012
Molecular FormulaC17H18N5O4S-
Molecular Weight388.43 g/mol
Exact Mass388.11
IUPAC Name3-[3-[(1-methylimidazol-2-yl)-sulfinatoamino]propylcarbamoyl]-5-phenyl-1,2-oxazole
SMILESCn1ccnc1N(CCCNC(=O)c1cc(-c2ccccc2)on1)S(=O)[O-]
InChIInChI=1S/C17H19N5O4S/c1-21-11-9-19-17(21)22(27(24)25)10-5-8-18-16(23)14-12-15(26-20-14)13-6-3-2-4-7-13/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,18,23)(H,24,25)/p-1
InChIKeyKFRQVHXOKCKGSI-UHFFFAOYSA-M
XLogP1.50
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-methylimidazol-2-yl)-sulfinatoamino]propylcarbamoyl]-5-phenyl-1,2-oxazole?
The IUPAC name of 3-[3-[(1-methylimidazol-2-yl)-sulfinatoamino]propylcarbamoyl]-5-phenyl-1,2-oxazole (CID 118368012) is 3-[3-[(1-methylimidazol-2-yl)-sulfinatoamino]propylcarbamoyl]-5-phenyl-1,2-oxazole.
What is the SMILES notation for 3-[3-[(1-methylimidazol-2-yl)-sulfinatoamino]propylcarbamoyl]-5-phenyl-1,2-oxazole?
The canonical SMILES for 3-[3-[(1-methylimidazol-2-yl)-sulfinatoamino]propylcarbamoyl]-5-phenyl-1,2-oxazole is Cn1ccnc1N(CCCNC(=O)c1cc(-c2ccccc2)on1)S(=O)[O-].
What is the InChIKey of 3-[3-[(1-methylimidazol-2-yl)-sulfinatoamino]propylcarbamoyl]-5-phenyl-1,2-oxazole?
The InChIKey is KFRQVHXOKCKGSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N5O4S/c1-21-11-9-19-17(21)22(27(24)25)10-5-8-18-16(23)14-12-15(26-20-14)13-6-3-2-4-7-13/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,18,23)(H,24,25)/p-1.
What are the key properties of 3-[3-[(1-methylimidazol-2-yl)-sulfinatoamino]propylcarbamoyl]-5-phenyl-1,2-oxazole?
3-[3-[(1-methylimidazol-2-yl)-sulfinatoamino]propylcarbamoyl]-5-phenyl-1,2-oxazole has a molecular weight of 388.43 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-methylimidazol-2-yl)-sulfinatoamino]propylcarbamoyl]-5-phenyl-1,2-oxazole is sourced from PubChem (CID 118368012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).