[4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

C21H26ClN3O2 — CID 25305875

IUPAC[4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCC([C@@H]2CCN(Cc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-15-20(27-14-23-15)21(26)25-10-7-17(8-11-25)18-6-9-24(13-18)12-16-2-4-19(22)5-3-16/h2-5,14,17-18H,6-13H2,1H3/t18-/m1/s1
InChIKeyJLDTZUHDQQVVSS-GOSISDBHSA-N
MW387.91 g/mol
LogP4.01
Rot. Bonds4

About [4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

[4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 25305875) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is [4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID25305875
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name[4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCC([C@@H]2CCN(Cc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-15-20(27-14-23-15)21(26)25-10-7-17(8-11-25)18-6-9-24(13-18)12-16-2-4-19(22)5-3-16/h2-5,14,17-18H,6-13H2,1H3/t18-/m1/s1
InChIKeyJLDTZUHDQQVVSS-GOSISDBHSA-N
XLogP4.01
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1-benzylpyrrolidin-3-yl]-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 42377516
N-[2-[4-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 45251148
4-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidine
CID 95557007
4-benzyl-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56870441
N-(3-chloro-4-fluorophenyl)-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 25453251
(4-methyl-1,3-oxazol-5-yl)-(4-piperidin-1-ylsulfonylpiperidin-1-yl)methanone
CID 138024608
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 81478651
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 25455738
N-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 138022364
[4-(1-aminoethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;dihydrochloride
CID 119518888
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 112627373
[(2R)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 124973012

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 25305875) is [4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1ncoc1C(=O)N1CCC([C@@H]2CCN(Cc3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of [4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is JLDTZUHDQQVVSS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-15-20(27-14-23-15)21(26)25-10-7-17(8-11-25)18-6-9-24(13-18)12-16-2-4-19(22)5-3-16/h2-5,14,17-18H,6-13H2,1H3/t18-/m1/s1.
What are the key properties of [4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 387.91 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 25305875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).