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

C24H27N3O2 — CID 86984028

IUPAC[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CN2CCCC(c3nc4ccccc4o3)C2)cc1)N1CCCC1
InChIInChI=1S/C24H27N3O2/c28-24(27-14-3-4-15-27)19-11-9-18(10-12-19)16-26-13-5-6-20(17-26)23-25-21-7-1-2-8-22(21)29-23/h1-2,7-12,20H,3-6,13-17H2
InChIKeyIRKREPJEDPHHAJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.44
Rot. Bonds4

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

[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 86984028) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is [4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID86984028
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CN2CCCC(c3nc4ccccc4o3)C2)cc1)N1CCCC1
InChIInChI=1S/C24H27N3O2/c28-24(27-14-3-4-15-27)19-11-9-18(10-12-19)16-26-13-5-6-20(17-26)23-25-21-7-1-2-8-22(21)29-23/h1-2,7-12,20H,3-6,13-17H2
InChIKeyIRKREPJEDPHHAJ-UHFFFAOYSA-N
XLogP4.44
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]methanol
CID 110009367
N-[4-[[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]acetamide
CID 95129574
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 42957516
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 31187279
[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 34738091
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone
CID 78873543
3-(1,3-benzoxazol-2-yl)-N-[4-(imidazol-1-ylmethyl)phenyl]piperidine-1-carboxamide
CID 86933260
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 118792880
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 55680271
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 87016586
7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 55719034
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 47026887

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 86984028) is [4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(CN2CCCC(c3nc4ccccc4o3)C2)cc1)N1CCCC1.
What is the InChIKey of [4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is IRKREPJEDPHHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c28-24(27-14-3-4-15-27)19-11-9-18(10-12-19)16-26-13-5-6-20(17-26)23-25-21-7-1-2-8-22(21)29-23/h1-2,7-12,20H,3-6,13-17H2.
What are the key properties of [4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 389.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 86984028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).