2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide

C20H25FN6O4 — CID 23939516

IUPAC2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide
SMILESCc1noc(C)c1C(=O)N1CCCN(C(=O)Nc2cccc(F)c2)C1C(=O)NCCN
InChIInChI=1S/C20H25FN6O4/c1-12-16(13(2)31-25-12)19(29)26-9-4-10-27(18(26)17(28)23-8-7-22)20(30)24-15-6-3-5-14(21)11-15/h3,5-6,11,18H,4,7-10,22H2,1-2H3,(H,23,28)(H,24,30)
InChIKeyZABXKJKTALKDGE-UHFFFAOYSA-N
MW432.46 g/mol
LogP1.21
Rot. Bonds5

About 2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide

2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide (PubChem CID 23939516) has the molecular formula C20H25FN6O4 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide
PubChem CID23939516
Molecular FormulaC20H25FN6O4
Molecular Weight432.46 g/mol
Exact Mass432.19
IUPAC Name2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide
SMILESCc1noc(C)c1C(=O)N1CCCN(C(=O)Nc2cccc(F)c2)C1C(=O)NCCN
InChIInChI=1S/C20H25FN6O4/c1-12-16(13(2)31-25-12)19(29)26-9-4-10-27(18(26)17(28)23-8-7-22)20(30)24-15-6-3-5-14(21)11-15/h3,5-6,11,18H,4,7-10,22H2,1-2H3,(H,23,28)(H,24,30)
InChIKeyZABXKJKTALKDGE-UHFFFAOYSA-N
XLogP1.21
TPSA133.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide?
The IUPAC name of 2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide (CID 23939516) is 2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide?
The canonical SMILES for 2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide is Cc1noc(C)c1C(=O)N1CCCN(C(=O)Nc2cccc(F)c2)C1C(=O)NCCN.
What is the InChIKey of 2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide?
The InChIKey is ZABXKJKTALKDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O4/c1-12-16(13(2)31-25-12)19(29)26-9-4-10-27(18(26)17(28)23-8-7-22)20(30)24-15-6-3-5-14(21)11-15/h3,5-6,11,18H,4,7-10,22H2,1-2H3,(H,23,28)(H,24,30).
What are the key properties of 2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide?
2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide has a molecular weight of 432.46 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide is sourced from PubChem (CID 23939516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).