2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide

C24H29ClN6O3 — CID 68536692

IUPAC2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
SMILESNC(=O)CN1C[C@@H]2CC1CN2Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1
InChIInChI=1S/C24H29ClN6O3/c25-20-3-1-2-18-19(12-31(23(18)20)9-15-4-6-33-7-5-15)24-27-22(34-28-24)14-30-11-16-8-17(30)10-29(16)13-21(26)32/h1-3,12,15-17H,4-11,13-14H2,(H2,26,32)/t16?,17-/m0/s1
InChIKeyIRELHKGZGRNSOO-DJNXLDHESA-N
MW484.99 g/mol
LogP2.52
Rot. Bonds7

About 2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide

2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide (PubChem CID 68536692) has the molecular formula C24H29ClN6O3 and a molecular weight of 484.99 g/mol. Its IUPAC name is 2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
PubChem CID68536692
Molecular FormulaC24H29ClN6O3
Molecular Weight484.99 g/mol
Exact Mass484.20
IUPAC Name2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
SMILESNC(=O)CN1C[C@@H]2CC1CN2Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1
InChIInChI=1S/C24H29ClN6O3/c25-20-3-1-2-18-19(12-31(23(18)20)9-15-4-6-33-7-5-15)24-27-22(34-28-24)14-30-11-16-8-17(30)10-29(16)13-21(26)32/h1-3,12,15-17H,4-11,13-14H2,(H2,26,32)/t16?,17-/m0/s1
InChIKeyIRELHKGZGRNSOO-DJNXLDHESA-N
XLogP2.52
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide with MolForge

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Related Compounds

2-[(3R)-4-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpiperazin-1-yl]acetamide
CID 68538155
3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 68536644
7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride
CID 158296761
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-amine
CID 65250028
[1-[[5-[7-chloro-1-(cyclohexylmethyl)indol-3-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methanol
CID 58854668
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38158820
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine
CID 62061668
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 62371397
2-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 24507460
(2S,4R)-4-fluoro-1-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxamide
CID 120963302
2-[4-[[3-[2-[1-(oxan-4-ylmethyl)indol-3-yl]ethyl]-1,2,4-thiadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 89437616
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43933638

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide?
The IUPAC name of 2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide (CID 68536692) is 2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide.
What is the SMILES notation for 2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide?
The canonical SMILES for 2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide is NC(=O)CN1C[C@@H]2CC1CN2Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1.
What is the InChIKey of 2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide?
The InChIKey is IRELHKGZGRNSOO-DJNXLDHESA-N. The full InChI is InChI=1S/C24H29ClN6O3/c25-20-3-1-2-18-19(12-31(23(18)20)9-15-4-6-33-7-5-15)24-27-22(34-28-24)14-30-11-16-8-17(30)10-29(16)13-21(26)32/h1-3,12,15-17H,4-11,13-14H2,(H2,26,32)/t16?,17-/m0/s1.
What are the key properties of 2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide?
2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide has a molecular weight of 484.99 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide is sourced from PubChem (CID 68536692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).