[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone

C18H21N7O2S — CID 134707994

IUPAC[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
SMILESCn1cnnc1Sc1ccc(CN2CCCN(C(=O)c3cnccn3)CC2)o1
InChIInChI=1S/C18H21N7O2S/c1-23-13-21-22-18(23)28-16-4-3-14(27-16)12-24-7-2-8-25(10-9-24)17(26)15-11-19-5-6-20-15/h3-6,11,13H,2,7-10,12H2,1H3
InChIKeySEHYYZKMENNWNG-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.70
Rot. Bonds5

About [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone

[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone (PubChem CID 134707994) has the molecular formula C18H21N7O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
PubChem CID134707994
Molecular FormulaC18H21N7O2S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC Name[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
SMILESCn1cnnc1Sc1ccc(CN2CCCN(C(=O)c3cnccn3)CC2)o1
InChIInChI=1S/C18H21N7O2S/c1-23-13-21-22-18(23)28-16-4-3-14(27-16)12-24-7-2-8-25(10-9-24)17(26)15-11-19-5-6-20-15/h3-6,11,13H,2,7-10,12H2,1H3
InChIKeySEHYYZKMENNWNG-UHFFFAOYSA-N
XLogP1.70
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 131947620
[4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 138810371
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95751558
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95752483
[3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol
CID 56711317
1-piperidin-1-yl-3-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 110664962
(4-methoxy-2-pyridinyl)-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134706142
(5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane
CID 95210209
1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]ethanone
CID 104651883
[5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 118783397
3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547814
(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378634

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [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) is [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone is Cn1cnnc1Sc1ccc(CN2CCCN(C(=O)c3cnccn3)CC2)o1.
What is the InChIKey of [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is SEHYYZKMENNWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S/c1-23-13-21-22-18(23)28-16-4-3-14(27-16)12-24-7-2-8-25(10-9-24)17(26)15-11-19-5-6-20-15/h3-6,11,13H,2,7-10,12H2,1H3.
What are the key properties of [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone?
[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 399.48 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 134707994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).