6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C19H22N4OS — CID 138809073

IUPAC6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)CCCc3cccs3)CC2)nc1
InChIInChI=1S/C19H22N4OS/c20-14-16-7-8-18(21-15-16)22-9-3-10-23(12-11-22)19(24)6-1-4-17-5-2-13-25-17/h2,5,7-8,13,15H,1,3-4,6,9-12H2
InChIKeyHXNHCSORTDOKIV-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.08
Rot. Bonds5

About 6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 138809073) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID138809073
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)CCCc3cccs3)CC2)nc1
InChIInChI=1S/C19H22N4OS/c20-14-16-7-8-18(21-15-16)22-9-3-10-23(12-11-22)19(24)6-1-4-17-5-2-13-25-17/h2,5,7-8,13,15H,1,3-4,6,9-12H2
InChIKeyHXNHCSORTDOKIV-UHFFFAOYSA-N
XLogP3.08
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 56817678
3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 55414521
6-[4-(3-hydroxypropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 153358087
1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 139599528
1-(4-pyridin-2-ylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 9119477
6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35919863
6-[4-[3-(oxolan-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 56817689
6-[4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110420719
3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110798444
N-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide
CID 2747242
6-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 134051143
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 80665416

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 138809073) is 6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCCN(C(=O)CCCc3cccs3)CC2)nc1.
What is the InChIKey of 6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is HXNHCSORTDOKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c20-14-16-7-8-18(21-15-16)22-9-3-10-23(12-11-22)19(24)6-1-4-17-5-2-13-25-17/h2,5,7-8,13,15H,1,3-4,6,9-12H2.
What are the key properties of 6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 354.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 138809073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).