1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone

C16H21N5O2 — CID 94015122

IUPAC1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone
SMILESC[C@H]1CCCN(C(=O)Cn2nnc(COc3ccccc3)n2)C1
InChIInChI=1S/C16H21N5O2/c1-13-6-5-9-20(10-13)16(22)11-21-18-15(17-19-21)12-23-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3/t13-/m0/s1
InChIKeySMKVDGJFMHSQPY-ZDUSSCGKSA-N
MW315.38 g/mol
LogP1.51
Rot. Bonds5

About 1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone

1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone (PubChem CID 94015122) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone
PubChem CID94015122
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone
SMILESC[C@H]1CCCN(C(=O)Cn2nnc(COc3ccccc3)n2)C1
InChIInChI=1S/C16H21N5O2/c1-13-6-5-9-20(10-13)16(22)11-21-18-15(17-19-21)12-23-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3/t13-/m0/s1
InChIKeySMKVDGJFMHSQPY-ZDUSSCGKSA-N
XLogP1.51
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone
CID 9071492
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone
CID 9092211
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone
CID 33161785
(2R)-N-methyl-4-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947302
2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 110210643
1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-phenyltetrazol-5-one
CID 9379927
1-[(3R)-3-methylpiperidin-1-yl]-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone
CID 1136669
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 9107081
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 9262794
2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-[5-(phenoxymethyl)tetrazol-2-yl]acetyl]acetohydrazide
CID 8969759
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone (CID 94015122) is 1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone is C[C@H]1CCCN(C(=O)Cn2nnc(COc3ccccc3)n2)C1.
What is the InChIKey of 1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone?
The InChIKey is SMKVDGJFMHSQPY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-13-6-5-9-20(10-13)16(22)11-21-18-15(17-19-21)12-23-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone?
1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone has a molecular weight of 315.38 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 94015122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).