[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

C22H30N4O2 — CID 45178109

IUPAC[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1)N1CCCC1
InChIInChI=1S/C22H30N4O2/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/h1-2,7-8,17-18H,3-6,9-16H2
InChIKeyQLCCMDYIWZBANX-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.13
Rot. Bonds3

About [1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 45178109) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is [1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID45178109
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1)N1CCCC1
InChIInChI=1S/C22H30N4O2/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/h1-2,7-8,17-18H,3-6,9-16H2
InChIKeyQLCCMDYIWZBANX-UHFFFAOYSA-N
XLogP3.13
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

[(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 95502907
[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
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119173598
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-cyclobutylpiperidine-3-carboxamide
CID 26324983
1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(cyclopropylmethyl)piperidine-3-carboxamide
CID 45181110
pyrrolidin-1-yl-[1-(1-quinolin-2-ylpiperidin-4-yl)piperidin-3-yl]methanone
CID 56868951
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-3-carboxamide
CID 97115774

Frequently Asked Questions

What is the IUPAC name of [1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 45178109) is [1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1)N1CCCC1.
What is the InChIKey of [1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is QLCCMDYIWZBANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/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/h1-2,7-8,17-18H,3-6,9-16H2.
What are the key properties of [1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 382.51 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 45178109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).