2-[(4-bromophenoxy)methyl]-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile

C17H19BrN4O3 — CID 661386

IUPAC2-[(4-bromophenoxy)methyl]-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccc(Br)cc2)oc1NCCN1CCOCC1
InChIInChI=1S/C17H19BrN4O3/c18-13-1-3-14(4-2-13)24-12-16-21-15(11-19)17(25-16)20-5-6-22-7-9-23-10-8-22/h1-4,20H,5-10,12H2
InChIKeyTYCHWVBSFBDPKI-UHFFFAOYSA-N
MW407.27 g/mol
LogP2.63
Rot. Bonds7

About 2-[(4-bromophenoxy)methyl]-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile

2-[(4-bromophenoxy)methyl]-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 661386) has the molecular formula C17H19BrN4O3 and a molecular weight of 407.27 g/mol. Its IUPAC name is 2-[(4-bromophenoxy)methyl]-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-bromophenoxy)methyl]-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID661386
Molecular FormulaC17H19BrN4O3
Molecular Weight407.27 g/mol
Exact Mass406.06
IUPAC Name2-[(4-bromophenoxy)methyl]-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccc(Br)cc2)oc1NCCN1CCOCC1
InChIInChI=1S/C17H19BrN4O3/c18-13-1-3-14(4-2-13)24-12-16-21-15(11-19)17(25-16)20-5-6-22-7-9-23-10-8-22/h1-4,20H,5-10,12H2
InChIKeyTYCHWVBSFBDPKI-UHFFFAOYSA-N
XLogP2.63
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenoxy)methyl]-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(4-bromophenoxy)methyl]-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile (CID 661386) is 2-[(4-bromophenoxy)methyl]-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(4-bromophenoxy)methyl]-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(4-bromophenoxy)methyl]-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile is N#Cc1nc(COc2ccc(Br)cc2)oc1NCCN1CCOCC1.
What is the InChIKey of 2-[(4-bromophenoxy)methyl]-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is TYCHWVBSFBDPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O3/c18-13-1-3-14(4-2-13)24-12-16-21-15(11-19)17(25-16)20-5-6-22-7-9-23-10-8-22/h1-4,20H,5-10,12H2.
What are the key properties of 2-[(4-bromophenoxy)methyl]-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile?
2-[(4-bromophenoxy)methyl]-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 407.27 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenoxy)methyl]-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 661386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).