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

C23H23N5O5 — CID 110210112

IUPAC2-(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
SMILESCC(C)Oc1ccc(-c2noc(CNC(=O)CC3NC(=O)c4ccccc4NC3=O)n2)cc1
InChIInChI=1S/C23H23N5O5/c1-13(2)32-15-9-7-14(8-10-15)21-27-20(33-28-21)12-24-19(29)11-18-23(31)25-17-6-4-3-5-16(17)22(30)26-18/h3-10,13,18H,11-12H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)
InChIKeyWRRQELWYERUHMA-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.28
Rot. Bonds7

About 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

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 (PubChem CID 110210112) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID110210112
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name2-(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
SMILESCC(C)Oc1ccc(-c2noc(CNC(=O)CC3NC(=O)c4ccccc4NC3=O)n2)cc1
InChIInChI=1S/C23H23N5O5/c1-13(2)32-15-9-7-14(8-10-15)21-27-20(33-28-21)12-24-19(29)11-18-23(31)25-17-6-4-3-5-16(17)22(30)26-18/h3-10,13,18H,11-12H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)
InChIKeyWRRQELWYERUHMA-UHFFFAOYSA-N
XLogP2.28
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
CID 110210406
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 124906529
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
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 110206479
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
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 39377848
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-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 71826563
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 110207989
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-(1-phenylethyl)acetamide
CID 118985656

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccc(-c2noc(CNC(=O)CC3NC(=O)c4ccccc4NC3=O)n2)cc1.
What is the InChIKey of 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?
The InChIKey is WRRQELWYERUHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-13(2)32-15-9-7-14(8-10-15)21-27-20(33-28-21)12-24-19(29)11-18-23(31)25-17-6-4-3-5-16(17)22(30)26-18/h3-10,13,18H,11-12H2,1-2H3,(H,24,29)(H,25,31)(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 449.47 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110210112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).