N-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

C21H23N5O4S — CID 118901815

IUPACN-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESCc1ncc(CN(CCCNC(=O)c2cc(-c3cccs3)on2)Cc2cnc(C)o2)o1
InChIInChI=1S/C21H23N5O4S/c1-14-23-10-16(28-14)12-26(13-17-11-24-15(2)29-17)7-4-6-22-21(27)18-9-19(30-25-18)20-5-3-8-31-20/h3,5,8-11H,4,6-7,12-13H2,1-2H3,(H,22,27)
InChIKeyXNUOALPZLZOQLG-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.82
Rot. Bonds10

About N-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

N-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 118901815) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
PubChem CID118901815
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESCc1ncc(CN(CCCNC(=O)c2cc(-c3cccs3)on2)Cc2cnc(C)o2)o1
InChIInChI=1S/C21H23N5O4S/c1-14-23-10-16(28-14)12-26(13-17-11-24-15(2)29-17)7-4-6-22-21(27)18-9-19(30-25-18)20-5-3-8-31-20/h3,5,8-11H,4,6-7,12-13H2,1-2H3,(H,22,27)
InChIKeyXNUOALPZLZOQLG-UHFFFAOYSA-N
XLogP3.82
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (CID 118901815) is N-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is Cc1ncc(CN(CCCNC(=O)c2cc(-c3cccs3)on2)Cc2cnc(C)o2)o1.
What is the InChIKey of N-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is XNUOALPZLZOQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-14-23-10-16(28-14)12-26(13-17-11-24-15(2)29-17)7-4-6-22-21(27)18-9-19(30-25-18)20-5-3-8-31-20/h3,5,8-11H,4,6-7,12-13H2,1-2H3,(H,22,27).
What are the key properties of N-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
N-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118901815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).