2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C24H23N3O2S — CID 78878618

IUPAC2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(C(=O)c2occc2CSc2ccccc2)CC1
InChIInChI=1S/C24H23N3O2S/c25-17-19-7-4-5-10-22(19)26-12-6-13-27(15-14-26)24(28)23-20(11-16-29-23)18-30-21-8-2-1-3-9-21/h1-5,7-11,16H,6,12-15,18H2
InChIKeyYPYNLRDLCATPHK-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.80
Rot. Bonds5

About 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile

2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 78878618) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID78878618
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(C(=O)c2occc2CSc2ccccc2)CC1
InChIInChI=1S/C24H23N3O2S/c25-17-19-7-4-5-10-22(19)26-12-6-13-27(15-14-26)24(28)23-20(11-16-29-23)18-30-21-8-2-1-3-9-21/h1-5,7-11,16H,6,12-15,18H2
InChIKeyYPYNLRDLCATPHK-UHFFFAOYSA-N
XLogP4.80
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78828125
1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride
CID 119416597
(3-fluorophenyl)-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]methanone
CID 78853043
2-methyl-2-phenyl-1-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]propan-1-one
CID 78848643
2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142592
2-[4-[(1R,2S)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142598
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-2-phenylacetamide
CID 47055802
2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 94115032
2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 71941545
2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile
CID 133328453
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 78878618) is 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccccc1N1CCCN(C(=O)c2occc2CSc2ccccc2)CC1.
What is the InChIKey of 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is YPYNLRDLCATPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c25-17-19-7-4-5-10-22(19)26-12-6-13-27(15-14-26)24(28)23-20(11-16-29-23)18-30-21-8-2-1-3-9-21/h1-5,7-11,16H,6,12-15,18H2.
What are the key properties of 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 417.53 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 78878618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).