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

C16H22N4O — CID 71879553

IUPAC2-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(CN2CCN(C)c3ccccc3C2)o1
InChIInChI=1S/C16H22N4O/c1-12(2)16-18-17-15(21-16)11-20-9-8-19(3)14-7-5-4-6-13(14)10-20/h4-7,12H,8-11H2,1-3H3
InChIKeyYKFQXECVLHXSHP-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.64
Rot. Bonds3

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

2-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole (PubChem CID 71879553) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole
PubChem CID71879553
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(CN2CCN(C)c3ccccc3C2)o1
InChIInChI=1S/C16H22N4O/c1-12(2)16-18-17-15(21-16)11-20-9-8-19(3)14-7-5-4-6-13(14)10-20/h4-7,12H,8-11H2,1-3H3
InChIKeyYKFQXECVLHXSHP-UHFFFAOYSA-N
XLogP2.64
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,7-dihydrobenzo[d][2]benzazepin-6-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 52875919
2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 71999769
2-[[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 56787377
4-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 136563742
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 51108336
2-propan-2-yl-5-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 110395954
methyl (4S)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylate
CID 97328134
1'-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 70707006
2-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 72837273
2-[(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 131950271
(3-bromophenyl)-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 110395871
1,3-benzodioxol-5-yl-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 110395906

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole (CID 71879553) is 2-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole is CC(C)c1nnc(CN2CCN(C)c3ccccc3C2)o1.
What is the InChIKey of 2-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The InChIKey is YKFQXECVLHXSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12(2)16-18-17-15(21-16)11-20-9-8-19(3)14-7-5-4-6-13(14)10-20/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 2-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole?
2-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole has a molecular weight of 286.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 71879553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).