5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine

C16H21N3O2 — CID 97456864

IUPAC5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine
SMILESCC(C)c1nc(NC[C@@H]2CCOc3ccccc3C2)no1
InChIInChI=1S/C16H21N3O2/c1-11(2)15-18-16(19-21-15)17-10-12-7-8-20-14-6-4-3-5-13(14)9-12/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)/t12-/m1/s1
InChIKeySMCFOZWLAAUFHN-GFCCVEGCSA-N
MW287.36 g/mol
LogP3.25
Rot. Bonds4

About 5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine

5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine (PubChem CID 97456864) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine
PubChem CID97456864
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine
SMILESCC(C)c1nc(NC[C@@H]2CCOc3ccccc3C2)no1
InChIInChI=1S/C16H21N3O2/c1-11(2)15-18-16(19-21-15)17-10-12-7-8-20-14-6-4-3-5-13(14)9-12/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)/t12-/m1/s1
InChIKeySMCFOZWLAAUFHN-GFCCVEGCSA-N
XLogP3.25
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-propan-2-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,4-oxadiazol-3-amine
CID 72940584
4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine
CID 72838583
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide
CID 125163939
2-(3-methyl-1,2-oxazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72901594
1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide
CID 72920988
4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide
CID 72905660
7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452
pyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone
CID 97189759
N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
CID 97286523
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038
2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72909617
N-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
CID 72925890

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine (CID 97456864) is 5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine is CC(C)c1nc(NC[C@@H]2CCOc3ccccc3C2)no1.
What is the InChIKey of 5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine?
The InChIKey is SMCFOZWLAAUFHN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)15-18-16(19-21-15)17-10-12-7-8-20-14-6-4-3-5-13(14)9-12/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)/t12-/m1/s1.
What are the key properties of 5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine?
5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine has a molecular weight of 287.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 97456864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).