5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide

C20H30N6O4S — CID 173309586

IUPAC5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide
SMILESCc1cc(C)c(S(N)(=O)=O)c(C)c1NC(=O)C1CC(CCCCNc2ncc[nH]2)ON1
InChIInChI=1S/C20H30N6O4S/c1-12-10-13(2)18(31(21,28)29)14(3)17(12)25-19(27)16-11-15(30-26-16)6-4-5-7-22-20-23-8-9-24-20/h8-10,15-16,26H,4-7,11H2,1-3H3,(H,25,27)(H2,21,28,29)(H2,22,23,24)
InChIKeyFPAQYFATBGIPMH-UHFFFAOYSA-N
MW450.57 g/mol
LogP1.87
Rot. Bonds9

About 5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide

5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide (PubChem CID 173309586) has the molecular formula C20H30N6O4S and a molecular weight of 450.57 g/mol. Its IUPAC name is 5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide
PubChem CID173309586
Molecular FormulaC20H30N6O4S
Molecular Weight450.57 g/mol
Exact Mass450.20
IUPAC Name5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide
SMILESCc1cc(C)c(S(N)(=O)=O)c(C)c1NC(=O)C1CC(CCCCNc2ncc[nH]2)ON1
InChIInChI=1S/C20H30N6O4S/c1-12-10-13(2)18(31(21,28)29)14(3)17(12)25-19(27)16-11-15(30-26-16)6-4-5-7-22-20-23-8-9-24-20/h8-10,15-16,26H,4-7,11H2,1-3H3,(H,25,27)(H2,21,28,29)(H2,22,23,24)
InChIKeyFPAQYFATBGIPMH-UHFFFAOYSA-N
XLogP1.87
TPSA151.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide?
The IUPAC name of 5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide (CID 173309586) is 5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for 5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for 5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide is Cc1cc(C)c(S(N)(=O)=O)c(C)c1NC(=O)C1CC(CCCCNc2ncc[nH]2)ON1.
What is the InChIKey of 5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide?
The InChIKey is FPAQYFATBGIPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O4S/c1-12-10-13(2)18(31(21,28)29)14(3)17(12)25-19(27)16-11-15(30-26-16)6-4-5-7-22-20-23-8-9-24-20/h8-10,15-16,26H,4-7,11H2,1-3H3,(H,25,27)(H2,21,28,29)(H2,22,23,24).
What are the key properties of 5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide?
5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide has a molecular weight of 450.57 g/mol, XLogP of 1.87, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 173309586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).