2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole

C21H24N4O2 — CID 124572650

IUPAC2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(CN2C[C@@H](C)CN(C)c3ccccc32)o1
InChIInChI=1S/C21H24N4O2/c1-15-12-24(2)17-9-5-6-10-18(17)25(13-15)14-20-22-23-21(27-20)16-8-4-7-11-19(16)26-3/h4-11,15H,12-14H2,1-3H3/t15-/m0/s1
InChIKeyDDWLUEYDMOHQTH-HNNXBMFYSA-N
MW364.45 g/mol
LogP3.84
Rot. Bonds4

About 2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole

2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 124572650) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID124572650
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(CN2C[C@@H](C)CN(C)c3ccccc32)o1
InChIInChI=1S/C21H24N4O2/c1-15-12-24(2)17-9-5-6-10-18(17)25(13-15)14-20-22-23-21(27-20)16-8-4-7-11-19(16)26-3/h4-11,15H,12-14H2,1-3H3/t15-/m0/s1
InChIKeyDDWLUEYDMOHQTH-HNNXBMFYSA-N
XLogP3.84
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole
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2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 15990244
trans-(1R,2R)-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylcyclohexan-1-amine
CID 99716150
2-(3-fluorophenyl)-4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]morpholine
CID 126792008
2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 99578901
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-piperidin-1-ylaniline
CID 110652691
N-[2-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]oxolane-2-carboxamide
CID 110321707
[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 110391727
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline
CID 110652632
3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol
CID 111462384
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]oxolane-2-carboxamide
CID 110319883
2-(3,4-dimethoxyphenyl)-5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1,3,4-oxadiazole
CID 110653233

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole (CID 124572650) is 2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole is COc1ccccc1-c1nnc(CN2C[C@@H](C)CN(C)c3ccccc32)o1.
What is the InChIKey of 2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is DDWLUEYDMOHQTH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15-12-24(2)17-9-5-6-10-18(17)25(13-15)14-20-22-23-21(27-20)16-8-4-7-11-19(16)26-3/h4-11,15H,12-14H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 364.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 124572650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).