5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

C18H27N5O2 — CID 38801996

IUPAC5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CN3C[C@@H](C)C[C@H](C)C3)CC2)o1
InChIInChI=1S/C18H27N5O2/c1-13-8-14(2)11-21(10-13)12-17(24)22-4-6-23(7-5-22)18-16(9-19)20-15(3)25-18/h13-14H,4-8,10-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyVHQIWVOWSHTKGS-KBPBESRZSA-N
MW345.45 g/mol
LogP1.48
Rot. Bonds3

About 5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 38801996) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
PubChem CID38801996
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CN3C[C@@H](C)C[C@H](C)C3)CC2)o1
InChIInChI=1S/C18H27N5O2/c1-13-8-14(2)11-21(10-13)12-17(24)22-4-6-23(7-5-22)18-16(9-19)20-15(3)25-18/h13-14H,4-8,10-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyVHQIWVOWSHTKGS-KBPBESRZSA-N
XLogP1.48
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[2-(4-methoxypiperidin-1-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 78871362
5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55680089
5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55733167
N-benzyl-1-[2-[4-(4-cyano-2-methyl-1,3-oxazol-5-yl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 38802505
2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 46687078
5-[4-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38802537
5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55730818
5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 36924762
2-methyl-5-[4-[2-(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 55733934
2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38745502
2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38745729
5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38802512

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (CID 38801996) is 5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)CN3C[C@@H](C)C[C@H](C)C3)CC2)o1.
What is the InChIKey of 5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The InChIKey is VHQIWVOWSHTKGS-KBPBESRZSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-13-8-14(2)11-21(10-13)12-17(24)22-4-6-23(7-5-22)18-16(9-19)20-15(3)25-18/h13-14H,4-8,10-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile has a molecular weight of 345.45 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 38801996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).