1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone

C20H29N5O2 — CID 1136535

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone
SMILESCC(C)COc1ccc(-c2nnn(CC(=O)N3[C@@H](C)CCC[C@@H]3C)n2)cc1
InChIInChI=1S/C20H29N5O2/c1-14(2)13-27-18-10-8-17(9-11-18)20-21-23-24(22-20)12-19(26)25-15(3)6-5-7-16(25)4/h8-11,14-16H,5-7,12-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyRHBJBWUZIORECY-HOTGVXAUSA-N
MW371.49 g/mol
LogP3.16
Rot. Bonds6

About 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone (PubChem CID 1136535) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone
PubChem CID1136535
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone
SMILESCC(C)COc1ccc(-c2nnn(CC(=O)N3[C@@H](C)CCC[C@@H]3C)n2)cc1
InChIInChI=1S/C20H29N5O2/c1-14(2)13-27-18-10-8-17(9-11-18)20-21-23-24(22-20)12-19(26)25-15(3)6-5-7-16(25)4/h8-11,14-16H,5-7,12-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyRHBJBWUZIORECY-HOTGVXAUSA-N
XLogP3.16
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone with MolForge

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Related Compounds

2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 860876
2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 860877
N-cyclohexyl-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]acetamide
CID 1136538
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7467499
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone
CID 1462964
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7350531
1-piperidin-1-yl-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone
CID 3170932
1-(2,6-dimethylmorpholin-4-yl)-2-[5-(4-prop-2-enoxyphenyl)tetrazol-2-yl]ethanone
CID 16765364
2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520049
N-cyclohexyl-2-[5-(4-prop-2-enoxyphenyl)tetrazol-2-yl]acetamide
CID 18524845
2-[5-(3-fluorophenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 46806692
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone (CID 1136535) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone is CC(C)COc1ccc(-c2nnn(CC(=O)N3[C@@H](C)CCC[C@@H]3C)n2)cc1.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone?
The InChIKey is RHBJBWUZIORECY-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-14(2)13-27-18-10-8-17(9-11-18)20-21-23-24(22-20)12-19(26)25-15(3)6-5-7-16(25)4/h8-11,14-16H,5-7,12-13H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone has a molecular weight of 371.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone is sourced from PubChem (CID 1136535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).