1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone

C16H21N5O — CID 9262794

IUPAC1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)Cn2nnc(-c3ccccc3)n2)C1
InChIInChI=1S/C16H21N5O/c1-12-8-13(2)10-20(9-12)15(22)11-21-18-16(17-19-21)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13+
InChIKeyRPCIFAURHYPQCV-BETUJISGSA-N
MW299.38 g/mol
LogP1.84
Rot. Bonds3

About 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone

1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone (PubChem CID 9262794) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
PubChem CID9262794
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)Cn2nnc(-c3ccccc3)n2)C1
InChIInChI=1S/C16H21N5O/c1-12-8-13(2)10-20(9-12)15(22)11-21-18-16(17-19-21)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13+
InChIKeyRPCIFAURHYPQCV-BETUJISGSA-N
XLogP1.84
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 119545660
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 56816775
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone;hydrochloride
CID 119397669
3-[(3R)-1-[2-(5-phenyltetrazol-2-yl)acetyl]piperidin-3-yl]propanoic acid
CID 124701783
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one
CID 154800378
1-(4-methylpiperidin-1-yl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone
CID 860141
4-methyl-5-phenyl-3-[1-[2-(5-phenyltetrazol-2-yl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3811548
1-(4-benzylpiperidin-1-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7465704
1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 134813320
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 7350524
1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 128990331

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone (CID 9262794) is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone is C[C@@H]1C[C@H](C)CN(C(=O)Cn2nnc(-c3ccccc3)n2)C1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The InChIKey is RPCIFAURHYPQCV-BETUJISGSA-N. The full InChI is InChI=1S/C16H21N5O/c1-12-8-13(2)10-20(9-12)15(22)11-21-18-16(17-19-21)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone has a molecular weight of 299.38 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone is sourced from PubChem (CID 9262794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).