4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one

C26H36ClN3O2 — CID 58540560

IUPAC4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)CCCN2CCCCCC2)CC1
InChIInChI=1S/C26H36ClN3O2/c1-20-24(28-26(32-20)22-8-10-23(27)11-9-22)19-30-17-12-21(13-18-30)25(31)7-6-16-29-14-4-2-3-5-15-29/h8-11,21H,2-7,12-19H2,1H3
InChIKeyIKIQAQAPOIOSPP-UHFFFAOYSA-N
MW458.05 g/mol
LogP5.74
Rot. Bonds8

About 4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one

4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one (PubChem CID 58540560) has the molecular formula C26H36ClN3O2 and a molecular weight of 458.05 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one
PubChem CID58540560
Molecular FormulaC26H36ClN3O2
Molecular Weight458.05 g/mol
Exact Mass457.25
IUPAC Name4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)CCCN2CCCCCC2)CC1
InChIInChI=1S/C26H36ClN3O2/c1-20-24(28-26(32-20)22-8-10-23(27)11-9-22)19-30-17-12-21(13-18-30)25(31)7-6-16-29-14-4-2-3-5-15-29/h8-11,21H,2-7,12-19H2,1H3
InChIKeyIKIQAQAPOIOSPP-UHFFFAOYSA-N
XLogP5.74
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.05
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-(4-cyclohexylpiperazin-1-yl)pentan-1-one
CID 58540607
N-[2-(azepan-1-yl)ethyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 20859822
N-butyl-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 20859816
N-[3-(azepan-1-yl)propyl]-1-[(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxamide
CID 45280479
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 122175211
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]piperidine-4-carboxamide
CID 92662420
N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 45280478
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 92505840
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(dibutylamino)ethyl]piperidine-4-carboxamide
CID 20859829
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 92662416
2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole
CID 45280650
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide
CID 20859831

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one?
The IUPAC name of 4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one (CID 58540560) is 4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one.
What is the SMILES notation for 4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one?
The canonical SMILES for 4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one is Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)CCCN2CCCCCC2)CC1.
What is the InChIKey of 4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one?
The InChIKey is IKIQAQAPOIOSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O2/c1-20-24(28-26(32-20)22-8-10-23(27)11-9-22)19-30-17-12-21(13-18-30)25(31)7-6-16-29-14-4-2-3-5-15-29/h8-11,21H,2-7,12-19H2,1H3.
What are the key properties of 4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one?
4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one has a molecular weight of 458.05 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one is sourced from PubChem (CID 58540560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).