4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile

C24H29N5O3 — CID 55851612

IUPAC4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC(C(=O)N1CCN(C(=O)c2ccco2)CC1)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H29N5O3/c1-19(23(30)28-13-15-29(16-14-28)24(31)22-4-2-17-32-22)26-9-3-10-27(12-11-26)21-7-5-20(18-25)6-8-21/h2,4-8,17,19H,3,9-16H2,1H3
InChIKeyMUSGTVBNPAHROZ-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.04
Rot. Bonds4

About 4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55851612) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55851612
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC(C(=O)N1CCN(C(=O)c2ccco2)CC1)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H29N5O3/c1-19(23(30)28-13-15-29(16-14-28)24(31)22-4-2-17-32-22)26-9-3-10-27(12-11-26)21-7-5-20(18-25)6-8-21/h2,4-8,17,19H,3,9-16H2,1H3
InChIKeyMUSGTVBNPAHROZ-UHFFFAOYSA-N
XLogP2.04
TPSA84.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile
CID 56815669
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
1-(2,6-dimethylmorpholin-4-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 134062689
(2R)-1,2-bis(4-phenylpiperazin-1-yl)propan-1-one
CID 9250288
2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-N-prop-2-enylpropanamide
CID 138379082
(2S)-N-(2,6-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]propanamide
CID 9431836
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 78897651
4-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 113192002
4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile
CID 55525037
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908
[4-[4-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 55823789
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119673057

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile (CID 55851612) is 4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile is CC(C(=O)N1CCN(C(=O)c2ccco2)CC1)N1CCCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is MUSGTVBNPAHROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-19(23(30)28-13-15-29(16-14-28)24(31)22-4-2-17-32-22)26-9-3-10-27(12-11-26)21-7-5-20(18-25)6-8-21/h2,4-8,17,19H,3,9-16H2,1H3.
What are the key properties of 4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 435.53 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55851612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).