4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-2-one;ethane

C22H28F2N4O5 — CID 145026428

IUPAC4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-2-one;ethane
SMILESCC.NCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C20H22F2N4O5.C2H6/c21-20(22)31-13-4-3-12(7-14(13)29-10-11-1-2-11)18-25-17(15(8-23)30-18)19(28)26-6-5-24-16(27)9-26;1-2/h3-4,7,11,20H,1-2,5-6,8-10,23H2,(H,24,27);1-2H3
InChIKeyRJMRFPCVPNXWLT-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.79
Rot. Bonds8

About 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-2-one;ethane

4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-2-one;ethane (PubChem CID 145026428) has the molecular formula C22H28F2N4O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-2-one;ethane.

Molecular Properties

Compound Name4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-2-one;ethane
PubChem CID145026428
Molecular FormulaC22H28F2N4O5
Molecular Weight466.49 g/mol
Exact Mass466.20
IUPAC Name4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-2-one;ethane
SMILESCC.NCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C20H22F2N4O5.C2H6/c21-20(22)31-13-4-3-12(7-14(13)29-10-11-1-2-11)18-25-17(15(8-23)30-18)19(28)26-6-5-24-16(27)9-26;1-2/h3-4,7,11,20H,1-2,5-6,8-10,23H2,(H,24,27);1-2H3
InChIKeyRJMRFPCVPNXWLT-UHFFFAOYSA-N
XLogP2.79
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]piperazin-2-one;ethane?
The IUPAC name of 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-2-one;ethane (CID 145026428) is 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-2-one;ethane.
What is the SMILES notation for 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-2-one;ethane?
The canonical SMILES for 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-2-one;ethane is CC.NCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-2-one;ethane?
The InChIKey is RJMRFPCVPNXWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O5.C2H6/c21-20(22)31-13-4-3-12(7-14(13)29-10-11-1-2-11)18-25-17(15(8-23)30-18)19(28)26-6-5-24-16(27)9-26;1-2/h3-4,7,11,20H,1-2,5-6,8-10,23H2,(H,24,27);1-2H3.
What are the key properties of 4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-2-one;ethane?
4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-2-one;ethane has a molecular weight of 466.49 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]piperazin-2-one;ethane is sourced from PubChem (CID 145026428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).