(3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one

C25H33N3O3 — CID 92631310

IUPAC(3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
SMILESCc1nc(C)c(C(=O)N2CCC([C@@H]3CCCCN(CCc4ccccc4)C3=O)CC2)o1
InChIInChI=1S/C25H33N3O3/c1-18-23(31-19(2)26-18)25(30)28-16-12-21(13-17-28)22-10-6-7-14-27(24(22)29)15-11-20-8-4-3-5-9-20/h3-5,8-9,21-22H,6-7,10-17H2,1-2H3/t22-/m0/s1
InChIKeyBQVHORHXLLGKCH-QFIPXVFZSA-N
MW423.56 g/mol
LogP4.02
Rot. Bonds5

About (3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one

(3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one (PubChem CID 92631310) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
PubChem CID92631310
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
SMILESCc1nc(C)c(C(=O)N2CCC([C@@H]3CCCCN(CCc4ccccc4)C3=O)CC2)o1
InChIInChI=1S/C25H33N3O3/c1-18-23(31-19(2)26-18)25(30)28-16-12-21(13-17-28)22-10-6-7-14-27(24(22)29)15-11-20-8-4-3-5-9-20/h3-5,8-9,21-22H,6-7,10-17H2,1-2H3/t22-/m0/s1
InChIKeyBQVHORHXLLGKCH-QFIPXVFZSA-N
XLogP4.02
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one
CID 124953467
3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 110261900
(3R)-3-(1-cyclopentylpiperidin-4-yl)-1-(2-phenylethyl)azepan-2-one
CID 92631748
N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide
CID 95832143
(3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 92633558
3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 110261906
(2,4-dimethyl-1,3-oxazol-5-yl)-(4-piperidin-4-ylpiperidin-1-yl)methanone;hydrochloride
CID 154923232
(3R)-1-benzyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one
CID 92631303
3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one
CID 110261891
(3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one
CID 92631337
(4-benzylpiperidin-1-yl)-(2-methyl-4-propan-2-yl-1,3-oxazol-5-yl)methanone
CID 110684703
(3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one
CID 92631686

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
The IUPAC name of (3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one (CID 92631310) is (3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one.
What is the SMILES notation for (3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
The canonical SMILES for (3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one is Cc1nc(C)c(C(=O)N2CCC([C@@H]3CCCCN(CCc4ccccc4)C3=O)CC2)o1.
What is the InChIKey of (3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
The InChIKey is BQVHORHXLLGKCH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-18-23(31-19(2)26-18)25(30)28-16-12-21(13-17-28)22-10-6-7-14-27(24(22)29)15-11-20-8-4-3-5-9-20/h3-5,8-9,21-22H,6-7,10-17H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
(3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one has a molecular weight of 423.56 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one is sourced from PubChem (CID 92631310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).