(4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine

C16H22N4O — CID 129323625

IUPAC(4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine
SMILESc1ccc(CN(Cc2ccon2)[C@@H]2CCCNCC2)nc1
InChIInChI=1S/C16H22N4O/c1-2-9-18-14(4-1)12-20(13-15-7-11-21-19-15)16-5-3-8-17-10-6-16/h1-2,4,7,9,11,16-17H,3,5-6,8,10,12-13H2/t16-/m1/s1
InChIKeyCPIWOFYGALPNDC-MRXNPFEDSA-N
MW286.38 g/mol
LogP2.21
Rot. Bonds5

About (4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine

(4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine (PubChem CID 129323625) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine.

Molecular Properties

Compound Name(4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine
PubChem CID129323625
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine
SMILESc1ccc(CN(Cc2ccon2)[C@@H]2CCCNCC2)nc1
InChIInChI=1S/C16H22N4O/c1-2-9-18-14(4-1)12-20(13-15-7-11-21-19-15)16-5-3-8-17-10-6-16/h1-2,4,7,9,11,16-17H,3,5-6,8,10,12-13H2/t16-/m1/s1
InChIKeyCPIWOFYGALPNDC-MRXNPFEDSA-N
XLogP2.21
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Isoxazole, 5-(2-piperidinoethyl)-3-(2-pyridyl)-, hydrochloride
CID 16511
1-Methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(pyridin-2-ylmethyl)urea
CID 45829729
1-Methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
CID 45831260
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(1-pyridin-3-ylethyl)piperazine-1-carboxamide
CID 53498185
(4R)-N-ethyl-4-{[(5-methylisoxazol-3-yl)carbonyl]amino}-1-(pyridin-2-ylmethyl)-L-prolinamide
CID 72872787
N-(3-isoxazolylmethyl)-N-methyl-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide
CID 72902153
N-(3-isoxazolylmethyl)-N-methyl-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide
CID 72936014
3,5-Dimethyl-4-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]-1,2-oxazole
CID 134805999
N-(3-isoxazolylmethyl)-N-methyl-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide
CID 72893387
Pyridylisoxazole
CID 21897597
N-(3-pyridinyl)-3-isoxazolecarboxamide
CID 129777274
N-(4-pyridinyl)-3-isoxazolecarboxamide
CID 129777283

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine?
The IUPAC name of (4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine (CID 129323625) is (4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine.
What is the SMILES notation for (4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine?
The canonical SMILES for (4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine is c1ccc(CN(Cc2ccon2)[C@@H]2CCCNCC2)nc1.
What is the InChIKey of (4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine?
The InChIKey is CPIWOFYGALPNDC-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N4O/c1-2-9-18-14(4-1)12-20(13-15-7-11-21-19-15)16-5-3-8-17-10-6-16/h1-2,4,7,9,11,16-17H,3,5-6,8,10,12-13H2/t16-/m1/s1.
What are the key properties of (4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine?
(4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine has a molecular weight of 286.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine is sourced from PubChem (CID 129323625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).