2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone

C25H27N3O3 — CID 53103375

IUPAC2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CC1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1)N1CCCC1
InChIInChI=1S/C25H27N3O3/c29-23(27-12-4-5-13-27)16-18-10-14-28(15-11-18)25(30)20-8-9-22-21(17-20)26-24(31-22)19-6-2-1-3-7-19/h1-3,6-9,17-18H,4-5,10-16H2
InChIKeyCGZAOMZWIWSGMZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.36
Rot. Bonds4

About 2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone

2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 53103375) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID53103375
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CC1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1)N1CCCC1
InChIInChI=1S/C25H27N3O3/c29-23(27-12-4-5-13-27)16-18-10-14-28(15-11-18)25(30)20-8-9-22-21(17-20)26-24(31-22)19-6-2-1-3-7-19/h1-3,6-9,17-18H,4-5,10-16H2
InChIKeyCGZAOMZWIWSGMZ-UHFFFAOYSA-N
XLogP4.36
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cycloheptyl-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103368
(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one
CID 93061123
N-(furan-2-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103370
N-[(4-chlorophenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103367
N-(2-morpholin-4-ylethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103391
N-(3-morpholin-4-ylpropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103378
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103374
N-cycloheptyl-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
CID 20971739
2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide
CID 53103530
2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 53103561
(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide
CID 95083620
N-[[(2R)-oxolan-2-yl]methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
CID 92503911

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone (CID 53103375) is 2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone is O=C(CC1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1)N1CCCC1.
What is the InChIKey of 2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is CGZAOMZWIWSGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-23(27-12-4-5-13-27)16-18-10-14-28(15-11-18)25(30)20-8-9-22-21(17-20)26-24(31-22)19-6-2-1-3-7-19/h1-3,6-9,17-18H,4-5,10-16H2.
What are the key properties of 2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 417.51 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 53103375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).