N-(2-adamantyl)-3-[3-(2-aminoethylamino)-2,2-difluoro-3-oxopropoxy]-1,2-oxazole-5-carboxamide

C19H26F2N4O4 — CID 59436792

IUPACN-(2-adamantyl)-3-[3-(2-aminoethylamino)-2,2-difluoro-3-oxopropoxy]-1,2-oxazole-5-carboxamide
SMILESNCCNC(=O)C(F)(F)COc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)on1
InChIInChI=1S/C19H26F2N4O4/c20-19(21,18(27)23-2-1-22)9-28-15-8-14(29-25-15)17(26)24-16-12-4-10-3-11(6-12)7-13(16)5-10/h8,10-13,16H,1-7,9,22H2,(H,23,27)(H,24,26)
InChIKeyWBDHHCCCWCQOMW-UHFFFAOYSA-N
MW412.44 g/mol
LogP1.32
Rot. Bonds8

About N-(2-adamantyl)-3-[3-(2-aminoethylamino)-2,2-difluoro-3-oxopropoxy]-1,2-oxazole-5-carboxamide

N-(2-adamantyl)-3-[3-(2-aminoethylamino)-2,2-difluoro-3-oxopropoxy]-1,2-oxazole-5-carboxamide (PubChem CID 59436792) has the molecular formula C19H26F2N4O4 and a molecular weight of 412.44 g/mol. Its IUPAC name is N-(2-adamantyl)-3-[3-(2-aminoethylamino)-2,2-difluoro-3-oxopropoxy]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-3-[3-(2-aminoethylamino)-2,2-difluoro-3-oxopropoxy]-1,2-oxazole-5-carboxamide
PubChem CID59436792
Molecular FormulaC19H26F2N4O4
Molecular Weight412.44 g/mol
Exact Mass412.19
IUPAC NameN-(2-adamantyl)-3-[3-(2-aminoethylamino)-2,2-difluoro-3-oxopropoxy]-1,2-oxazole-5-carboxamide
SMILESNCCNC(=O)C(F)(F)COc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)on1
InChIInChI=1S/C19H26F2N4O4/c20-19(21,18(27)23-2-1-22)9-28-15-8-14(29-25-15)17(26)24-16-12-4-10-3-11(6-12)7-13(16)5-10/h8,10-13,16H,1-7,9,22H2,(H,23,27)(H,24,26)
InChIKeyWBDHHCCCWCQOMW-UHFFFAOYSA-N
XLogP1.32
TPSA119.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-3-[3-(2-aminoethylamino)-2,2-difluoro-3-oxopropoxy]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(2-adamantyl)-3-[3-(2-aminoethylamino)-2,2-difluoro-3-oxopropoxy]-1,2-oxazole-5-carboxamide (CID 59436792) is N-(2-adamantyl)-3-[3-(2-aminoethylamino)-2,2-difluoro-3-oxopropoxy]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-3-[3-(2-aminoethylamino)-2,2-difluoro-3-oxopropoxy]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(2-adamantyl)-3-[3-(2-aminoethylamino)-2,2-difluoro-3-oxopropoxy]-1,2-oxazole-5-carboxamide is NCCNC(=O)C(F)(F)COc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)on1.
What is the InChIKey of N-(2-adamantyl)-3-[3-(2-aminoethylamino)-2,2-difluoro-3-oxopropoxy]-1,2-oxazole-5-carboxamide?
The InChIKey is WBDHHCCCWCQOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4O4/c20-19(21,18(27)23-2-1-22)9-28-15-8-14(29-25-15)17(26)24-16-12-4-10-3-11(6-12)7-13(16)5-10/h8,10-13,16H,1-7,9,22H2,(H,23,27)(H,24,26).
What are the key properties of N-(2-adamantyl)-3-[3-(2-aminoethylamino)-2,2-difluoro-3-oxopropoxy]-1,2-oxazole-5-carboxamide?
N-(2-adamantyl)-3-[3-(2-aminoethylamino)-2,2-difluoro-3-oxopropoxy]-1,2-oxazole-5-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-3-[3-(2-aminoethylamino)-2,2-difluoro-3-oxopropoxy]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 59436792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).