[4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone

C18H22N4OS — CID 138810371

IUPAC[4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
SMILESCSc1ccc(CN2CCCN(C(=O)c3cnccn3)CC2)cc1
InChIInChI=1S/C18H22N4OS/c1-24-16-5-3-15(4-6-16)14-21-9-2-10-22(12-11-21)18(23)17-13-19-7-8-20-17/h3-8,13H,2,9-12,14H2,1H3
InChIKeyCWEVFKWYCWOZBW-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.55
Rot. Bonds4

About [4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone

[4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone (PubChem CID 138810371) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is [4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
PubChem CID138810371
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name[4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
SMILESCSc1ccc(CN2CCCN(C(=O)c3cnccn3)CC2)cc1
InChIInChI=1S/C18H22N4OS/c1-24-16-5-3-15(4-6-16)14-21-9-2-10-22(12-11-21)18(23)17-13-19-7-8-20-17/h3-8,13H,2,9-12,14H2,1H3
InChIKeyCWEVFKWYCWOZBW-UHFFFAOYSA-N
XLogP2.55
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95751558
(2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 91792759
[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 134707994
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95752483
1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 126476545
(2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856726
2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137334757
1-piperidin-1-yl-3-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 110664962
2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108548030
3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547814
2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 134714283
(5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 4678507

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone (CID 138810371) is [4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone is CSc1ccc(CN2CCCN(C(=O)c3cnccn3)CC2)cc1.
What is the InChIKey of [4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is CWEVFKWYCWOZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-24-16-5-3-15(4-6-16)14-21-9-2-10-22(12-11-21)18(23)17-13-19-7-8-20-17/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of [4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone?
[4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 342.47 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 138810371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).