phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone

C26H32N6O — CID 95332947

IUPACphenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCCCC[C@H]1C1CCN(Cc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C26H32N6O/c33-26(22-10-4-1-5-11-22)31-17-9-3-8-14-24(31)21-15-18-30(19-16-21)20-25-27-28-29-32(25)23-12-6-2-7-13-23/h1-2,4-7,10-13,21,24H,3,8-9,14-20H2/t24-/m0/s1
InChIKeyGZKHDGJUZUTMJS-DEOSSOPVSA-N
MW444.58 g/mol
LogP3.96
Rot. Bonds5

About phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone

phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone (PubChem CID 95332947) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
PubChem CID95332947
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Namephenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCCCC[C@H]1C1CCN(Cc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C26H32N6O/c33-26(22-10-4-1-5-11-22)31-17-9-3-8-14-24(31)21-15-18-30(19-16-21)20-25-27-28-29-32(25)23-12-6-2-7-13-23/h1-2,4-7,10-13,21,24H,3,8-9,14-20H2/t24-/m0/s1
InChIKeyGZKHDGJUZUTMJS-DEOSSOPVSA-N
XLogP3.96
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone
CID 56804516
(2R)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]-N-propan-2-ylazepane-1-carboxamide
CID 95348571
1-[(1-phenyltetrazol-5-yl)methyl]azepane
CID 47010715
[(2S)-2-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl]azepan-1-yl]-phenylmethanone
CID 95327077
1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 30738891
phenyl-[(2R)-2-piperidin-4-ylazepan-1-yl]methanone
CID 95241507
(4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 47536185
(4-ethoxyphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30936153
1-[(2R)-2-[(2S)-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95343995
cyclopropyl-[2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
CID 56804519
[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30857653
(4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94032320

Frequently Asked Questions

What is the IUPAC name of phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone?
The IUPAC name of phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone (CID 95332947) is phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone.
What is the SMILES notation for phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone?
The canonical SMILES for phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone is O=C(c1ccccc1)N1CCCCC[C@H]1C1CCN(Cc2nnnn2-c2ccccc2)CC1.
What is the InChIKey of phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone?
The InChIKey is GZKHDGJUZUTMJS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32N6O/c33-26(22-10-4-1-5-11-22)31-17-9-3-8-14-24(31)21-15-18-30(19-16-21)20-25-27-28-29-32(25)23-12-6-2-7-13-23/h1-2,4-7,10-13,21,24H,3,8-9,14-20H2/t24-/m0/s1.
What are the key properties of phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone?
phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone has a molecular weight of 444.58 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone is sourced from PubChem (CID 95332947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).