2-[(2S)-2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethanone

C24H21BrN4O2 — CID 58516275

IUPAC2-[(2S)-2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethanone
SMILESO=C(CN1CCC[C@H]1c1ncc(-c2ncc(-c3ccc(Br)cc3)o2)[nH]1)c1ccccc1
InChIInChI=1S/C24H21BrN4O2/c25-18-10-8-17(9-11-18)22-14-27-24(31-22)19-13-26-23(28-19)20-7-4-12-29(20)15-21(30)16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14,20H,4,7,12,15H2,(H,26,28)/t20-/m0/s1
InChIKeyNSCSGGVQEHFSKR-FQEVSTJZSA-N
MW477.36 g/mol
LogP5.51
Rot. Bonds6

About 2-[(2S)-2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethanone

2-[(2S)-2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethanone (PubChem CID 58516275) has the molecular formula C24H21BrN4O2 and a molecular weight of 477.36 g/mol. Its IUPAC name is 2-[(2S)-2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S)-2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethanone
PubChem CID58516275
Molecular FormulaC24H21BrN4O2
Molecular Weight477.36 g/mol
Exact Mass476.08
IUPAC Name2-[(2S)-2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethanone
SMILESO=C(CN1CCC[C@H]1c1ncc(-c2ncc(-c3ccc(Br)cc3)o2)[nH]1)c1ccccc1
InChIInChI=1S/C24H21BrN4O2/c25-18-10-8-17(9-11-18)22-14-27-24(31-22)19-13-26-23(28-19)20-7-4-12-29(20)15-21(30)16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14,20H,4,7,12,15H2,(H,26,28)/t20-/m0/s1
InChIKeyNSCSGGVQEHFSKR-FQEVSTJZSA-N
XLogP5.51
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S)-2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethanone (CID 58516275) is 2-[(2S)-2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S)-2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S)-2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethanone is O=C(CN1CCC[C@H]1c1ncc(-c2ncc(-c3ccc(Br)cc3)o2)[nH]1)c1ccccc1.
What is the InChIKey of 2-[(2S)-2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethanone?
The InChIKey is NSCSGGVQEHFSKR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21BrN4O2/c25-18-10-8-17(9-11-18)22-14-27-24(31-22)19-13-26-23(28-19)20-7-4-12-29(20)15-21(30)16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14,20H,4,7,12,15H2,(H,26,28)/t20-/m0/s1.
What are the key properties of 2-[(2S)-2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethanone?
2-[(2S)-2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethanone has a molecular weight of 477.36 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethanone is sourced from PubChem (CID 58516275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).