2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C18H20N4O2 — CID 56819097

IUPAC2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCCc1ccc(C(=O)N2CCCN(c3ncccc3C#N)CC2)o1
InChIInChI=1S/C18H20N4O2/c1-2-15-6-7-16(24-15)18(23)22-10-4-9-21(11-12-22)17-14(13-19)5-3-8-20-17/h3,5-8H,2,4,9-12H2,1H3
InChIKeyBEXZMNDKXOQPLJ-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.46
Rot. Bonds3

About 2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 56819097) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID56819097
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCCc1ccc(C(=O)N2CCCN(c3ncccc3C#N)CC2)o1
InChIInChI=1S/C18H20N4O2/c1-2-15-6-7-16(24-15)18(23)22-10-4-9-21(11-12-22)17-14(13-19)5-3-8-20-17/h3,5-8H,2,4,9-12H2,1H3
InChIKeyBEXZMNDKXOQPLJ-UHFFFAOYSA-N
XLogP2.46
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86850953
2-[4-(furan-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812129
2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166194097
2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86839073
2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833369
2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 60575536
4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56548995
2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 94625700
2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
2-[4-[2-(cyclohexylmethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86957352
2-[4-(5-ethylfuran-2-carbonyl)piperazin-1-yl]acetonitrile
CID 79001404
2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86835587

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 56819097) is 2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile is CCc1ccc(C(=O)N2CCCN(c3ncccc3C#N)CC2)o1.
What is the InChIKey of 2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is BEXZMNDKXOQPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-2-15-6-7-16(24-15)18(23)22-10-4-9-21(11-12-22)17-14(13-19)5-3-8-20-17/h3,5-8H,2,4,9-12H2,1H3.
What are the key properties of 2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 324.38 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 56819097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).