4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione

C20H20F2N4O6 — CID 145026638

IUPAC4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione
SMILESNCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C20H20F2N4O6/c21-20(22)32-12-4-3-11(5-13(12)30-9-10-1-2-10)18-25-17(14(6-23)31-18)19(29)26-7-15(27)24-16(28)8-26/h3-5,10,20H,1-2,6-9,23H2,(H,24,27,28)
InChIKeyNQAGRIBPWDEADI-UHFFFAOYSA-N
MW450.40 g/mol
LogP1.29
Rot. Bonds8

About 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione

4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione (PubChem CID 145026638) has the molecular formula C20H20F2N4O6 and a molecular weight of 450.40 g/mol. Its IUPAC name is 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione
PubChem CID145026638
Molecular FormulaC20H20F2N4O6
Molecular Weight450.40 g/mol
Exact Mass450.14
IUPAC Name4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione
SMILESNCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C20H20F2N4O6/c21-20(22)32-12-4-3-11(5-13(12)30-9-10-1-2-10)18-25-17(14(6-23)31-18)19(29)26-7-15(27)24-16(28)8-26/h3-5,10,20H,1-2,6-9,23H2,(H,24,27,28)
InChIKeyNQAGRIBPWDEADI-UHFFFAOYSA-N
XLogP1.29
TPSA136.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione?
The IUPAC name of 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione (CID 145026638) is 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione?
The canonical SMILES for 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione is NCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione?
The InChIKey is NQAGRIBPWDEADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O6/c21-20(22)32-12-4-3-11(5-13(12)30-9-10-1-2-10)18-25-17(14(6-23)31-18)19(29)26-7-15(27)24-16(28)8-26/h3-5,10,20H,1-2,6-9,23H2,(H,24,27,28).
What are the key properties of 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione?
4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione has a molecular weight of 450.40 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione is sourced from PubChem (CID 145026638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).