2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone

C22H27BrN4O4 — CID 110078295

IUPAC2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCn1cnc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)c1
InChIInChI=1S/C22H27BrN4O4/c1-25-14-19(24-15-25)22(29)27-6-5-20(31-18-4-2-3-17(23)12-18)16(13-27)11-21(28)26-7-9-30-10-8-26/h2-4,12,14-16,20H,5-11,13H2,1H3/t16-,20-/m0/s1
InChIKeyMJNVZYVBVHBFCO-JXFKEZNVSA-N
MW491.39 g/mol
LogP2.34
Rot. Bonds5

About 2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone

2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 110078295) has the molecular formula C22H27BrN4O4 and a molecular weight of 491.39 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID110078295
Molecular FormulaC22H27BrN4O4
Molecular Weight491.39 g/mol
Exact Mass490.12
IUPAC Name2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCn1cnc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)c1
InChIInChI=1S/C22H27BrN4O4/c1-25-14-19(24-15-25)22(29)27-6-5-20(31-18-4-2-3-17(23)12-18)16(13-27)11-21(28)26-7-9-30-10-8-26/h2-4,12,14-16,20H,5-11,13H2,1H3/t16-,20-/m0/s1
InChIKeyMJNVZYVBVHBFCO-JXFKEZNVSA-N
XLogP2.34
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078300
2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078238
2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079357
2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078290
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078587
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079640
1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110079638
2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079662
2-cyclopropyl-1-[(3S,4S)-3-(2-morpholin-4-yl-2-oxoethyl)-4-phenoxypiperidin-1-yl]ethanone
CID 110079156
2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078284
2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079643
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078417

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone (CID 110078295) is 2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone is Cn1cnc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)c1.
What is the InChIKey of 2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is MJNVZYVBVHBFCO-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H27BrN4O4/c1-25-14-19(24-15-25)22(29)27-6-5-20(31-18-4-2-3-17(23)12-18)16(13-27)11-21(28)26-7-9-30-10-8-26/h2-4,12,14-16,20H,5-11,13H2,1H3/t16-,20-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 491.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 110078295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).