N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide

C21H18ClN5O4 — CID 135639849

IUPACN-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
SMILESO=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C21H18ClN5O4/c22-14-7-3-1-5-12(14)19-26-18(31-27-19)9-10-23-17(28)11-16-21(30)24-15-8-4-2-6-13(15)20(29)25-16/h1-8,16H,9-11H2,(H,23,28)(H,24,30)(H,25,29)
InChIKeyBNBDBKLHOCRMAE-UHFFFAOYSA-N
MW439.86 g/mol
LogP2.19
Rot. Bonds6

About N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide

N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide (PubChem CID 135639849) has the molecular formula C21H18ClN5O4 and a molecular weight of 439.86 g/mol. Its IUPAC name is N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
PubChem CID135639849
Molecular FormulaC21H18ClN5O4
Molecular Weight439.86 g/mol
Exact Mass439.10
IUPAC NameN-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
SMILESO=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C21H18ClN5O4/c22-14-7-3-1-5-12(14)19-26-18(31-27-19)9-10-23-17(28)11-16-21(30)24-15-8-4-2-6-13(15)20(29)25-16/h1-8,16H,9-11H2,(H,23,28)(H,24,30)(H,25,29)
InChIKeyBNBDBKLHOCRMAE-UHFFFAOYSA-N
XLogP2.19
TPSA126.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]acetamide
CID 110210061
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[(4S)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 99955993
N-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 125434161
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide
CID 98207379
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methoxyacetamide
CID 4969886
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 39378099
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 110210112
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenoxyacetamide
CID 4974894
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenoxypropanamide
CID 110323942
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenoxybutanamide
CID 110323943
methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate
CID 51837341
N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51842358

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?
The IUPAC name of N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide (CID 135639849) is N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide.
What is the SMILES notation for N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?
The canonical SMILES for N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide is O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1nc(-c2ccccc2Cl)no1.
What is the InChIKey of N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?
The InChIKey is BNBDBKLHOCRMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4/c22-14-7-3-1-5-12(14)19-26-18(31-27-19)9-10-23-17(28)11-16-21(30)24-15-8-4-2-6-13(15)20(29)25-16/h1-8,16H,9-11H2,(H,23,28)(H,24,30)(H,25,29).
What are the key properties of N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide has a molecular weight of 439.86 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide is sourced from PubChem (CID 135639849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).