3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid

C16H16N4O4S — CID 2810886

IUPAC3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1C(=O)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C16H16N4O4S/c21-14(11-3-1-10-25-11)19-6-2-7-20(9-8-19)15(22)12-13(16(23)24)18-5-4-17-12/h1,3-5,10H,2,6-9H2,(H,23,24)
InChIKeyIINMPKWQIARZIZ-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.22
Rot. Bonds3

About 3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid

3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid (PubChem CID 2810886) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid
PubChem CID2810886
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1C(=O)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C16H16N4O4S/c21-14(11-3-1-10-25-11)19-6-2-7-20(9-8-19)15(22)12-13(16(23)24)18-5-4-17-12/h1,3-5,10H,2,6-9H2,(H,23,24)
InChIKeyIINMPKWQIARZIZ-UHFFFAOYSA-N
XLogP1.22
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 97212820
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798120
(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108545062
(4-aminopiperazin-1-yl)-thiophen-2-ylmethanone
CID 19791267
(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798106
N-cyclopropyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 71931543
[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 133282779
[4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 133372675
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
(4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone
CID 20723386

Frequently Asked Questions

What is the IUPAC name of 3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid (CID 2810886) is 3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid is O=C(O)c1nccnc1C(=O)N1CCCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid?
The InChIKey is IINMPKWQIARZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c21-14(11-3-1-10-25-11)19-6-2-7-20(9-8-19)15(22)12-13(16(23)24)18-5-4-17-12/h1,3-5,10H,2,6-9H2,(H,23,24).
What are the key properties of 3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid?
3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid has a molecular weight of 360.40 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 2810886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).