1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone

C20H29N7O — CID 30738891

IUPAC1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(Cc2nnnn2-c2ccccc2)CC1)N1CCCCCC1
InChIInChI=1S/C20H29N7O/c28-20(26-10-6-1-2-7-11-26)17-25-14-12-24(13-15-25)16-19-21-22-23-27(19)18-8-4-3-5-9-18/h3-5,8-9H,1-2,6-7,10-17H2
InChIKeyOPVMMUFTAHMWBH-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.18
Rot. Bonds5

About 1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 30738891) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
PubChem CID30738891
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(Cc2nnnn2-c2ccccc2)CC1)N1CCCCCC1
InChIInChI=1S/C20H29N7O/c28-20(26-10-6-1-2-7-11-26)17-25-14-12-24(13-15-25)16-19-21-22-23-27(19)18-8-4-3-5-9-18/h3-5,8-9H,1-2,6-7,10-17H2
InChIKeyOPVMMUFTAHMWBH-UHFFFAOYSA-N
XLogP1.18
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1-phenyltetrazol-5-yl)methyl]azepane
CID 47010715
N,N-dimethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine-1-carboxamide
CID 37206138
2-(4-fluorophenyl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 30857695
ethyl 4-oxo-4-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butanoate
CID 30936106
(4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 47536185
2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 30936083
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 166409249
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
CID 95332947
2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone
CID 56804516
(3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 37085029
(2R)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]-N-propan-2-ylazepane-1-carboxamide
CID 95348571

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone (CID 30738891) is 1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone is O=C(CN1CCN(Cc2nnnn2-c2ccccc2)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is OPVMMUFTAHMWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O/c28-20(26-10-6-1-2-7-11-26)17-25-14-12-24(13-15-25)16-19-21-22-23-27(19)18-8-4-3-5-9-18/h3-5,8-9H,1-2,6-7,10-17H2.
What are the key properties of 1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 383.50 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 30738891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).