(2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one

C16H25N7O2 — CID 125138327

IUPAC(2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCCCC[C@H]1c1ncon1)n1nnnc1C(C)(C)C
InChIInChI=1S/C16H25N7O2/c1-11(23-15(16(2,3)4)18-20-21-23)14(24)22-9-7-5-6-8-12(22)13-17-10-25-19-13/h10-12H,5-9H2,1-4H3/t11-,12-/m0/s1
InChIKeyFXHSUQRGZHGARS-RYUDHWBXSA-N
MW347.42 g/mol
LogP2.06
Rot. Bonds3

About (2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one

(2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one (PubChem CID 125138327) has the molecular formula C16H25N7O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one
PubChem CID125138327
Molecular FormulaC16H25N7O2
Molecular Weight347.42 g/mol
Exact Mass347.21
IUPAC Name(2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCCCC[C@H]1c1ncon1)n1nnnc1C(C)(C)C
InChIInChI=1S/C16H25N7O2/c1-11(23-15(16(2,3)4)18-20-21-23)14(24)22-9-7-5-6-8-12(22)13-17-10-25-19-13/h10-12H,5-9H2,1-4H3/t11-,12-/m0/s1
InChIKeyFXHSUQRGZHGARS-RYUDHWBXSA-N
XLogP2.06
TPSA102.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-dimethyl-2-(1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 91650313
3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one
CID 129344872
1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]propan-1-one
CID 166211162
[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 167948922
N-[1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 127772381
[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 125142071
(3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 86806177
2-(1-methylcyclohexyl)-1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone
CID 127649525
[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 99828512
(3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 99778689
[1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 86806178
(3-cyclopropyl-4-methoxyphenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 125139175

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one (CID 125138327) is (2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one is C[C@@H](C(=O)N1CCCCC[C@H]1c1ncon1)n1nnnc1C(C)(C)C.
What is the InChIKey of (2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one?
The InChIKey is FXHSUQRGZHGARS-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H25N7O2/c1-11(23-15(16(2,3)4)18-20-21-23)14(24)22-9-7-5-6-8-12(22)13-17-10-25-19-13/h10-12H,5-9H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of (2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one?
(2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one has a molecular weight of 347.42 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 125138327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).