2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile

C22H27ClN4O2 — CID 172898318

IUPAC2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCC1CN(CC2CCN(c3oc(-c4ccc(Cl)cc4)nc3C#N)CC2)CC(C)O1
InChIInChI=1S/C22H27ClN4O2/c1-15-12-26(13-16(2)28-15)14-17-7-9-27(10-8-17)22-20(11-24)25-21(29-22)18-3-5-19(23)6-4-18/h3-6,15-17H,7-10,12-14H2,1-2H3
InChIKeyIPNHPETXGZGOCF-UHFFFAOYSA-N
MW414.94 g/mol
LogP4.19
Rot. Bonds4

About 2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile

2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 172898318) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID172898318
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCC1CN(CC2CCN(c3oc(-c4ccc(Cl)cc4)nc3C#N)CC2)CC(C)O1
InChIInChI=1S/C22H27ClN4O2/c1-15-12-26(13-16(2)28-15)14-17-7-9-27(10-8-17)22-20(11-24)25-21(29-22)18-3-5-19(23)6-4-18/h3-6,15-17H,7-10,12-14H2,1-2H3
InChIKeyIPNHPETXGZGOCF-UHFFFAOYSA-N
XLogP4.19
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
CID 949736
5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 172898328
5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 172898325
2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 935733
5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
CID 891749
5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile
CID 133447868
5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 16646514
4-[4-cyano-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 51858669
2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587136
5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 949795
5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile
CID 3585123
(2R,6R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,6-dimethylmorpholine
CID 31476823

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile (CID 172898318) is 2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile is CC1CN(CC2CCN(c3oc(-c4ccc(Cl)cc4)nc3C#N)CC2)CC(C)O1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is IPNHPETXGZGOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-15-12-26(13-16(2)28-15)14-17-7-9-27(10-8-17)22-20(11-24)25-21(29-22)18-3-5-19(23)6-4-18/h3-6,15-17H,7-10,12-14H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile?
2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 414.94 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 172898318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).