(2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide

C16H19BrN4O3 — CID 120937518

IUPAC(2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide
SMILESCC(NC(=O)[C@H]1NCCO[C@@H]1C)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C16H19BrN4O3/c1-9(19-15(22)13-10(2)23-8-7-18-13)16-20-14(21-24-16)11-3-5-12(17)6-4-11/h3-6,9-10,13,18H,7-8H2,1-2H3,(H,19,22)/t9?,10-,13+/m1/s1
InChIKeyGXBVCBQEZWBFNX-BGLCMPESSA-N
MW395.26 g/mol
LogP2.05
Rot. Bonds4

About (2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide

(2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide (PubChem CID 120937518) has the molecular formula C16H19BrN4O3 and a molecular weight of 395.26 g/mol. Its IUPAC name is (2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide
PubChem CID120937518
Molecular FormulaC16H19BrN4O3
Molecular Weight395.26 g/mol
Exact Mass394.06
IUPAC Name(2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide
SMILESCC(NC(=O)[C@H]1NCCO[C@@H]1C)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C16H19BrN4O3/c1-9(19-15(22)13-10(2)23-8-7-18-13)16-20-14(21-24-16)11-3-5-12(17)6-4-11/h3-6,9-10,13,18H,7-8H2,1-2H3,(H,19,22)/t9?,10-,13+/m1/s1
InChIKeyGXBVCBQEZWBFNX-BGLCMPESSA-N
XLogP2.05
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide?
The IUPAC name of (2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide (CID 120937518) is (2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide?
The canonical SMILES for (2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide is CC(NC(=O)[C@H]1NCCO[C@@H]1C)c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of (2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide?
The InChIKey is GXBVCBQEZWBFNX-BGLCMPESSA-N. The full InChI is InChI=1S/C16H19BrN4O3/c1-9(19-15(22)13-10(2)23-8-7-18-13)16-20-14(21-24-16)11-3-5-12(17)6-4-11/h3-6,9-10,13,18H,7-8H2,1-2H3,(H,19,22)/t9?,10-,13+/m1/s1.
What are the key properties of (2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide?
(2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide has a molecular weight of 395.26 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide is sourced from PubChem (CID 120937518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).