[5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone

C18H23N3O2S — CID 118783397

IUPAC[5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCSCc1ccc(C(=O)N2CCCN(Cc3cccnc3)CC2)o1
InChIInChI=1S/C18H23N3O2S/c1-24-14-16-5-6-17(23-16)18(22)21-9-3-8-20(10-11-21)13-15-4-2-7-19-12-15/h2,4-7,12H,3,8-11,13-14H2,1H3
InChIKeyAIMBEJGBFHTVBK-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.89
Rot. Bonds5

About [5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone

[5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 118783397) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is [5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID118783397
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name[5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCSCc1ccc(C(=O)N2CCCN(Cc3cccnc3)CC2)o1
InChIInChI=1S/C18H23N3O2S/c1-24-14-16-5-6-17(23-16)18(22)21-9-3-8-20(10-11-21)13-15-4-2-7-19-12-15/h2,4-7,12H,3,8-11,13-14H2,1H3
InChIKeyAIMBEJGBFHTVBK-UHFFFAOYSA-N
XLogP2.89
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 86915311
[5-(methylsulfanylmethyl)furan-2-yl]-piperidin-1-ylmethanone
CID 60634727
(5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 4678507
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572656
[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572611
(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95882797
[4-(2-hydroxyethyl)piperazin-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 43416265
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone
CID 19572723
[2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70787566
[5-(methylsulfanylmethyl)furan-2-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 118773727
[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 118766446
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890

Frequently Asked Questions

What is the IUPAC name of [5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 118783397) is [5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone is CSCc1ccc(C(=O)N2CCCN(Cc3cccnc3)CC2)o1.
What is the InChIKey of [5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is AIMBEJGBFHTVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-24-14-16-5-6-17(23-16)18(22)21-9-3-8-20(10-11-21)13-15-4-2-7-19-12-15/h2,4-7,12H,3,8-11,13-14H2,1H3.
What are the key properties of [5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
[5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 345.47 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 118783397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).