[(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone

C22H28N4O2 — CID 95502907

IUPAC[(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone
SMILESO=C([C@@H]1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1)N1CC=CC1
InChIInChI=1S/C22H28N4O2/c27-21(24-11-3-4-12-24)17-6-5-13-26(16-17)18-9-14-25(15-10-18)22-23-19-7-1-2-8-20(19)28-22/h1-4,7-8,17-18H,5-6,9-16H2/t17-/m1/s1
InChIKeyDHDUTPQVCVXMIH-QGZVFWFLSA-N
MW380.49 g/mol
LogP2.91
Rot. Bonds3

About [(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone

[(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone (PubChem CID 95502907) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is [(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone.

Molecular Properties

Compound Name[(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone
PubChem CID95502907
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name[(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone
SMILESO=C([C@@H]1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1)N1CC=CC1
InChIInChI=1S/C22H28N4O2/c27-21(24-11-3-4-12-24)17-6-5-13-26(16-17)18-9-14-25(15-10-18)22-23-19-7-1-2-8-20(19)28-22/h1-4,7-8,17-18H,5-6,9-16H2/t17-/m1/s1
InChIKeyDHDUTPQVCVXMIH-QGZVFWFLSA-N
XLogP2.91
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45178109
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 70769541
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 56873239
1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride
CID 154895890
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 25457994
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 25457999
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-cyclobutylpiperidine-3-carboxamide
CID 26324983
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119173598
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(cyclopropylmethyl)piperidine-3-carboxamide
CID 45181110
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-3-carboxamide
CID 97115774
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide
CID 42466053

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone?
The IUPAC name of [(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone (CID 95502907) is [(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone.
What is the SMILES notation for [(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone?
The canonical SMILES for [(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone is O=C([C@@H]1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1)N1CC=CC1.
What is the InChIKey of [(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone?
The InChIKey is DHDUTPQVCVXMIH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-21(24-11-3-4-12-24)17-6-5-13-26(16-17)18-9-14-25(15-10-18)22-23-19-7-1-2-8-20(19)28-22/h1-4,7-8,17-18H,5-6,9-16H2/t17-/m1/s1.
What are the key properties of [(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone?
[(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone has a molecular weight of 380.49 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone is sourced from PubChem (CID 95502907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).