pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone

C14H16N4O3S2 — CID 110810480

IUPACpyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1cnccn1)N1CCCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C14H16N4O3S2/c19-14(12-11-15-4-5-16-12)17-6-2-7-18(9-8-17)23(20,21)13-3-1-10-22-13/h1,3-5,10-11H,2,6-9H2
InChIKeyBRCOVRAQABJRCL-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.07
Rot. Bonds3

About pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone

pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110810480) has the molecular formula C14H16N4O3S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Namepyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110810480
Molecular FormulaC14H16N4O3S2
Molecular Weight352.44 g/mol
Exact Mass352.07
IUPAC Namepyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1cnccn1)N1CCCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C14H16N4O3S2/c19-14(12-11-15-4-5-16-12)17-6-2-7-18(9-8-17)23(20,21)13-3-1-10-22-13/h1,3-5,10-11H,2,6-9H2
InChIKeyBRCOVRAQABJRCL-UHFFFAOYSA-N
XLogP1.07
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

pyrazolo[1,5-a]pyrimidin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 138378478
[4-(benzenesulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 27509869
(4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798322
[4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 110810537
(6-methyl-3-pyridinyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18148460
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-pyrazin-2-ylmethanone
CID 27563231
methyl 4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzoate
CID 9496457
(2-hydroxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 38068353
1-thiophen-2-ylsulfonylpiperidine
CID 765823
imidazol-1-yl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9120724
pyrazin-2-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 29436988
2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
CID 19485695

Frequently Asked Questions

What is the IUPAC name of pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110810480) is pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone is O=C(c1cnccn1)N1CCCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is BRCOVRAQABJRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S2/c19-14(12-11-15-4-5-16-12)17-6-2-7-18(9-8-17)23(20,21)13-3-1-10-22-13/h1,3-5,10-11H,2,6-9H2.
What are the key properties of pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone?
pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 352.44 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110810480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).