[(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone

C22H36N6O2 — CID 95326568

IUPAC[(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCCC[C@H]1C1CCN(Cc2nnnn2C2CC2)CC1
InChIInChI=1S/C22H36N6O2/c29-22(18-9-14-30-15-10-18)27-11-3-1-2-4-20(27)17-7-12-26(13-8-17)16-21-23-24-25-28(21)19-5-6-19/h17-20H,1-16H2/t20-/m0/s1
InChIKeyCAEZVFAFOOSXHN-FQEVSTJZSA-N
MW416.57 g/mol
LogP2.42
Rot. Bonds5

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

[(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone (PubChem CID 95326568) has the molecular formula C22H36N6O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is [(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone
PubChem CID95326568
Molecular FormulaC22H36N6O2
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC Name[(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCCC[C@H]1C1CCN(Cc2nnnn2C2CC2)CC1
InChIInChI=1S/C22H36N6O2/c29-22(18-9-14-30-15-10-18)27-11-3-1-2-4-20(27)17-7-12-26(13-8-17)16-21-23-24-25-28(21)19-5-6-19/h17-20H,1-16H2/t20-/m0/s1
InChIKeyCAEZVFAFOOSXHN-FQEVSTJZSA-N
XLogP2.42
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone with MolForge

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Related Compounds

cyclopropyl-[2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
CID 56804519
1-[(1-cyclopropyltetrazol-5-yl)methyl]azocane
CID 47022227
[(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone
CID 95333643
1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 95346288
[(2R)-2-[1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone
CID 95346086
4-[[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]methyl]morpholine
CID 47053718
cyclopropyl-[(2R)-2-[1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
CID 95327970
phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
CID 95332947
4-[(1-piperidin-4-yltetrazol-5-yl)methyl]morpholine
CID 84759260
2-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanol
CID 63312298
(4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 94083773
1-[(1-cyclohexyltetrazol-5-yl)methyl]-4-methylpiperazine
CID 858492

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone (CID 95326568) is [(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCCCC[C@H]1C1CCN(Cc2nnnn2C2CC2)CC1.
What is the InChIKey of [(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone?
The InChIKey is CAEZVFAFOOSXHN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H36N6O2/c29-22(18-9-14-30-15-10-18)27-11-3-1-2-4-20(27)17-7-12-26(13-8-17)16-21-23-24-25-28(21)19-5-6-19/h17-20H,1-16H2/t20-/m0/s1.
What are the key properties of [(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone?
[(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone has a molecular weight of 416.57 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 95326568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).