ethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate

C18H22F2N4O4 — CID 97029180

IUPACethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](CNC(=O)c1noc(-c2cc(F)ccc2F)n1)CC(C)C
InChIInChI=1S/C18H22F2N4O4/c1-4-27-18(26)22-12(7-10(2)3)9-21-16(25)15-23-17(28-24-15)13-8-11(19)5-6-14(13)20/h5-6,8,10,12H,4,7,9H2,1-3H3,(H,21,25)(H,22,26)/t12-/m0/s1
InChIKeyOQCFZTGJUJLCMP-LBPRGKRZSA-N
MW396.39 g/mol
LogP2.91
Rot. Bonds8

About ethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate

ethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 97029180) has the molecular formula C18H22F2N4O4 and a molecular weight of 396.39 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID97029180
Molecular FormulaC18H22F2N4O4
Molecular Weight396.39 g/mol
Exact Mass396.16
IUPAC Nameethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](CNC(=O)c1noc(-c2cc(F)ccc2F)n1)CC(C)C
InChIInChI=1S/C18H22F2N4O4/c1-4-27-18(26)22-12(7-10(2)3)9-21-16(25)15-23-17(28-24-15)13-8-11(19)5-6-14(13)20/h5-6,8,10,12H,4,7,9H2,1-3H3,(H,21,25)(H,22,26)/t12-/m0/s1
InChIKeyOQCFZTGJUJLCMP-LBPRGKRZSA-N
XLogP2.91
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate (CID 97029180) is ethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate is CCOC(=O)N[C@H](CNC(=O)c1noc(-c2cc(F)ccc2F)n1)CC(C)C.
What is the InChIKey of ethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is OQCFZTGJUJLCMP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22F2N4O4/c1-4-27-18(26)22-12(7-10(2)3)9-21-16(25)15-23-17(28-24-15)13-8-11(19)5-6-14(13)20/h5-6,8,10,12H,4,7,9H2,1-3H3,(H,21,25)(H,22,26)/t12-/m0/s1.
What are the key properties of ethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 396.39 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 97029180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).