N-[(2S)-1-[4-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyloxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide

C24H28F2N4O3 — CID 140503654

IUPACN-[(2S)-1-[4-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyloxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1C(CCCN)=C(c2cc(F)ccc2F)ON1c1ccccc1)C(C)C
InChIInChI=1S/C24H28F2N4O3/c1-15(2)22(28-16(3)31)24(32)29-21(10-7-13-27)23(19-14-17(25)11-12-20(19)26)33-30(29)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,22H,7,10,13,27H2,1-3H3,(H,28,31)/t22-/m0/s1
InChIKeyCEUXAZUHBNCOPA-QFIPXVFZSA-N
MW458.51 g/mol
LogP3.73
Rot. Bonds8

About N-[(2S)-1-[4-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyloxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide

N-[(2S)-1-[4-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyloxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide (PubChem CID 140503654) has the molecular formula C24H28F2N4O3 and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[(2S)-1-[4-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyloxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyloxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide
PubChem CID140503654
Molecular FormulaC24H28F2N4O3
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC NameN-[(2S)-1-[4-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyloxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1C(CCCN)=C(c2cc(F)ccc2F)ON1c1ccccc1)C(C)C
InChIInChI=1S/C24H28F2N4O3/c1-15(2)22(28-16(3)31)24(32)29-21(10-7-13-27)23(19-14-17(25)11-12-20(19)26)33-30(29)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,22H,7,10,13,27H2,1-3H3,(H,28,31)/t22-/m0/s1
InChIKeyCEUXAZUHBNCOPA-QFIPXVFZSA-N
XLogP3.73
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyloxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyloxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide (CID 140503654) is N-[(2S)-1-[4-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyloxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyloxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyloxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1C(CCCN)=C(c2cc(F)ccc2F)ON1c1ccccc1)C(C)C.
What is the InChIKey of N-[(2S)-1-[4-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyloxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The InChIKey is CEUXAZUHBNCOPA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28F2N4O3/c1-15(2)22(28-16(3)31)24(32)29-21(10-7-13-27)23(19-14-17(25)11-12-20(19)26)33-30(29)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,22H,7,10,13,27H2,1-3H3,(H,28,31)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyloxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
N-[(2S)-1-[4-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyloxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide has a molecular weight of 458.51 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyloxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 140503654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).