2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C17H20N6O2S — CID 137334757

IUPAC2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1ccnc(SCC(=O)N2CCCN(C(=O)c3cnccn3)CC2)n1
InChIInChI=1S/C17H20N6O2S/c1-13-3-4-20-17(21-13)26-12-15(24)22-7-2-8-23(10-9-22)16(25)14-11-18-5-6-19-14/h3-6,11H,2,7-10,12H2,1H3
InChIKeyXMSZNVHVZQNVCK-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.04
Rot. Bonds4

About 2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 137334757) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID137334757
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1ccnc(SCC(=O)N2CCCN(C(=O)c3cnccn3)CC2)n1
InChIInChI=1S/C17H20N6O2S/c1-13-3-4-20-17(21-13)26-12-15(24)22-7-2-8-23(10-9-22)16(25)14-11-18-5-6-19-14/h3-6,11H,2,7-10,12H2,1H3
InChIKeyXMSZNVHVZQNVCK-UHFFFAOYSA-N
XLogP1.04
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547814
2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809800
3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 137340312
2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108548030
[4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 138810371
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone
CID 110816131
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 36615315
2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547981
1-piperidin-1-yl-3-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 110664962
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 7476926
2,2-diphenyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108544412
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 135109176

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 137334757) is 2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is Cc1ccnc(SCC(=O)N2CCCN(C(=O)c3cnccn3)CC2)n1.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is XMSZNVHVZQNVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-13-3-4-20-17(21-13)26-12-15(24)22-7-2-8-23(10-9-22)16(25)14-11-18-5-6-19-14/h3-6,11H,2,7-10,12H2,1H3.
What are the key properties of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 372.45 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 137334757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).