[5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone

C23H25ClN4O2 — CID 60536293

IUPAC[5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCC(C)c1ccc(-c2noc(CNc3ccc(Cl)cc3C(=O)N3CCCC3)n2)cc1
InChIInChI=1S/C23H25ClN4O2/c1-15(2)16-5-7-17(8-6-16)22-26-21(30-27-22)14-25-20-10-9-18(24)13-19(20)23(29)28-11-3-4-12-28/h5-10,13,15,25H,3-4,11-12,14H2,1-2H3
InChIKeyZQNWEORBUSZRKZ-UHFFFAOYSA-N
MW424.93 g/mol
LogP5.36
Rot. Bonds6

About [5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone

[5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 60536293) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is [5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID60536293
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name[5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCC(C)c1ccc(-c2noc(CNc3ccc(Cl)cc3C(=O)N3CCCC3)n2)cc1
InChIInChI=1S/C23H25ClN4O2/c1-15(2)16-5-7-17(8-6-16)22-26-21(30-27-22)14-25-20-10-9-18(24)13-19(20)23(29)28-11-3-4-12-28/h5-10,13,15,25H,3-4,11-12,14H2,1-2H3
InChIKeyZQNWEORBUSZRKZ-UHFFFAOYSA-N
XLogP5.36
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
CID 55437661
[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone
CID 52810003
N-[2-fluoro-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
CID 55544423
[5-chloro-2-(ethylamino)phenyl]-piperidin-1-ylmethanone
CID 62165220
[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone
CID 86874889
N-[2-methyl-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
CID 34068502
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100760010
[1-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541317
N-[4-chloro-2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
CID 60603137
1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 35616188
N-[2-(morpholine-4-carbonyl)phenyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 35330593
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone (CID 60536293) is [5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone is CC(C)c1ccc(-c2noc(CNc3ccc(Cl)cc3C(=O)N3CCCC3)n2)cc1.
What is the InChIKey of [5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZQNWEORBUSZRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-15(2)16-5-7-17(8-6-16)22-26-21(30-27-22)14-25-20-10-9-18(24)13-19(20)23(29)28-11-3-4-12-28/h5-10,13,15,25H,3-4,11-12,14H2,1-2H3.
What are the key properties of [5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone?
[5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 424.93 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 60536293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).