5-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

C16H24N6O — CID 71878595

IUPAC5-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCn1ccnc1CN1CCCN(Cc2noc(C3CC3)n2)CC1
InChIInChI=1S/C16H24N6O/c1-20-8-5-17-15(20)12-22-7-2-6-21(9-10-22)11-14-18-16(23-19-14)13-3-4-13/h5,8,13H,2-4,6-7,9-12H2,1H3
InChIKeyYQOLRCGRENUKKQ-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.39
Rot. Bonds5

About 5-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

5-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 71878595) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is 5-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID71878595
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name5-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCn1ccnc1CN1CCCN(Cc2noc(C3CC3)n2)CC1
InChIInChI=1S/C16H24N6O/c1-20-8-5-17-15(20)12-22-7-2-6-21(9-10-22)11-14-18-16(23-19-14)13-3-4-13/h5,8,13H,2-4,6-7,9-12H2,1H3
InChIKeyYQOLRCGRENUKKQ-UHFFFAOYSA-N
XLogP1.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 71878595) is 5-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is Cn1ccnc1CN1CCCN(Cc2noc(C3CC3)n2)CC1.
What is the InChIKey of 5-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is YQOLRCGRENUKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O/c1-20-8-5-17-15(20)12-22-7-2-6-21(9-10-22)11-14-18-16(23-19-14)13-3-4-13/h5,8,13H,2-4,6-7,9-12H2,1H3.
What are the key properties of 5-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
5-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 316.41 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 71878595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).