5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile

C15H17ClN6O — CID 136571693

IUPAC5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile
SMILESCc1nc(CN2CCCN(c3nc(C#N)ccc3Cl)CC2)no1
InChIInChI=1S/C15H17ClN6O/c1-11-18-14(20-23-11)10-21-5-2-6-22(8-7-21)15-13(16)4-3-12(9-17)19-15/h3-4H,2,5-8,10H2,1H3
InChIKeyDIFIVCCJZWYYCM-UHFFFAOYSA-N
MW332.80 g/mol
LogP2.01
Rot. Bonds3

About 5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile

5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile (PubChem CID 136571693) has the molecular formula C15H17ClN6O and a molecular weight of 332.80 g/mol. Its IUPAC name is 5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile
PubChem CID136571693
Molecular FormulaC15H17ClN6O
Molecular Weight332.80 g/mol
Exact Mass332.12
IUPAC Name5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile
SMILESCc1nc(CN2CCCN(c3nc(C#N)ccc3Cl)CC2)no1
InChIInChI=1S/C15H17ClN6O/c1-11-18-14(20-23-11)10-21-5-2-6-22(8-7-21)15-13(16)4-3-12(9-17)19-15/h3-4H,2,5-8,10H2,1H3
InChIKeyDIFIVCCJZWYYCM-UHFFFAOYSA-N
XLogP2.01
TPSA82.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.80
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile (CID 136571693) is 5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile is Cc1nc(CN2CCCN(c3nc(C#N)ccc3Cl)CC2)no1.
What is the InChIKey of 5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The InChIKey is DIFIVCCJZWYYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O/c1-11-18-14(20-23-11)10-21-5-2-6-22(8-7-21)15-13(16)4-3-12(9-17)19-15/h3-4H,2,5-8,10H2,1H3.
What are the key properties of 5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile has a molecular weight of 332.80 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 136571693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).