(2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

C16H27N3O2 — CID 99926715

IUPAC(2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
SMILESCc1cc(CN2CCCO[C@H](CN3CCCCC3)C2)on1
InChIInChI=1S/C16H27N3O2/c1-14-10-15(21-17-14)11-19-8-5-9-20-16(13-19)12-18-6-3-2-4-7-18/h10,16H,2-9,11-13H2,1H3/t16-/m1/s1
InChIKeyJHNLZGZDPCWSBH-MRXNPFEDSA-N
MW293.41 g/mol
LogP2.06
Rot. Bonds4

About (2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

(2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane (PubChem CID 99926715) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
PubChem CID99926715
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
SMILESCc1cc(CN2CCCO[C@H](CN3CCCCC3)C2)on1
InChIInChI=1S/C16H27N3O2/c1-14-10-15(21-17-14)11-19-8-5-9-20-16(13-19)12-18-6-3-2-4-7-18/h10,16H,2-9,11-13H2,1H3/t16-/m1/s1
InChIKeyJHNLZGZDPCWSBH-MRXNPFEDSA-N
XLogP2.06
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane with MolForge

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Related Compounds

5-[(3-fluoropiperidin-1-yl)methyl]-3-methyl-1,2-oxazole
CID 171704888
3-methyl-5-[[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole
CID 70749973
3-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,2-oxazole
CID 53017358
4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74230280
(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 115278409
2-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120967190
4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
CID 74239957
(2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane
CID 95728509
4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74242478
5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole
CID 64951129
4-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
CID 77092818
(5-methyl-1,2-oxazol-4-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99975719

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of (2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane (CID 99926715) is (2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane is Cc1cc(CN2CCCO[C@H](CN3CCCCC3)C2)on1.
What is the InChIKey of (2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane?
The InChIKey is JHNLZGZDPCWSBH-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-14-10-15(21-17-14)11-19-8-5-9-20-16(13-19)12-18-6-3-2-4-7-18/h10,16H,2-9,11-13H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane?
(2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane has a molecular weight of 293.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 99926715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).