2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one

C26H29N3O3 — CID 46378855

IUPAC2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1
InChIInChI=1S/C26H29N3O3/c1-18(25(30)28-13-5-6-14-28)19-11-15-29(16-12-19)26(31)21-9-10-22-23(17-21)32-24(27-22)20-7-3-2-4-8-20/h2-4,7-10,17-19H,5-6,11-16H2,1H3
InChIKeyKDVUFAOGIPDNMQ-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.61
Rot. Bonds4

About 2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one

2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 46378855) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID46378855
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1
InChIInChI=1S/C26H29N3O3/c1-18(25(30)28-13-5-6-14-28)19-11-15-29(16-12-19)26(31)21-9-10-22-23(17-21)32-24(27-22)20-7-3-2-4-8-20/h2-4,7-10,17-19H,5-6,11-16H2,1H3
InChIKeyKDVUFAOGIPDNMQ-UHFFFAOYSA-N
XLogP4.61
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one
CID 46378853
(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one
CID 93061123
(2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide
CID 92503917
(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide
CID 95083620
(2R)-N-(2-chlorophenyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 95083556
N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 53103442
N-cycloheptyl-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]acetamide
CID 20971739
(2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 95083674
(2R)-N-(3-chlorophenyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 95083560
2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 53103375
(2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
CID 95083824
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-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 46378855) is 2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCCC1)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1.
What is the InChIKey of 2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is KDVUFAOGIPDNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18(25(30)28-13-5-6-14-28)19-11-15-29(16-12-19)26(31)21-9-10-22-23(17-21)32-24(27-22)20-7-3-2-4-8-20/h2-4,7-10,17-19H,5-6,11-16H2,1H3.
What are the key properties of 2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 431.54 g/mol, XLogP of 4.61, 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-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 46378855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).