5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid

C11H15N3O2S — CID 122051928

IUPAC5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid
SMILESCC1CSCCN(c2cnc(C(=O)O)cn2)C1
InChIInChI=1S/C11H15N3O2S/c1-8-6-14(2-3-17-7-8)10-5-12-9(4-13-10)11(15)16/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyMWGNGJYBGXZTPN-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.36
Rot. Bonds2

About 5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid

5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid (PubChem CID 122051928) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid
PubChem CID122051928
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid
SMILESCC1CSCCN(c2cnc(C(=O)O)cn2)C1
InChIInChI=1S/C11H15N3O2S/c1-8-6-14(2-3-17-7-8)10-5-12-9(4-13-10)11(15)16/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyMWGNGJYBGXZTPN-UHFFFAOYSA-N
XLogP1.36
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(azetidin-1-yl)pyrazine-2-carboxylic acid
CID 117102504
5-[3-(2-methylpropyl)piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122048917
5-(4-methylpiperazin-1-yl)pyrazine-2-carboxylic acid;dihydrochloride
CID 170916735
(4-methylpiperidin-1-yl)-[5-(3-methylpiperidin-1-yl)pyrazin-2-yl]methanone
CID 109275074
5-[(3S)-3-(dimethylsulfamoyl)piperidin-1-yl]pyrazine-2-carboxylic acid
CID 129470217
5-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)pyrazine-2-carboxylic acid
CID 122057108
5-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122054244
5-[3-(methylamino)pyrrolidin-1-yl]pyrazine-2-carboxamide
CID 175889178
5-[(2R)-2-(4-chlorophenyl)morpholin-4-yl]pyrazine-2-carboxylic acid
CID 122057769
5-(3-carboxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxylic acid
CID 122052353
5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122047688
5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122053599

Frequently Asked Questions

What is the IUPAC name of 5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid (CID 122051928) is 5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid is CC1CSCCN(c2cnc(C(=O)O)cn2)C1.
What is the InChIKey of 5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid?
The InChIKey is MWGNGJYBGXZTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-8-6-14(2-3-17-7-8)10-5-12-9(4-13-10)11(15)16/h4-5,8H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid?
5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid has a molecular weight of 253.33 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methyl-1,4-thiazepan-4-yl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 122051928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).