2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid

C13H19N3O2S — CID 113395668

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
SMILESCN1CCCN(c2nc3c(s2)CCC3C(=O)O)CC1
InChIInChI=1S/C13H19N3O2S/c1-15-5-2-6-16(8-7-15)13-14-11-9(12(17)18)3-4-10(11)19-13/h9H,2-8H2,1H3,(H,17,18)
InChIKeyPBNSTSPGEYEQSL-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.40
Rot. Bonds2

About 2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid

2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid (PubChem CID 113395668) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
PubChem CID113395668
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
SMILESCN1CCCN(c2nc3c(s2)CCC3C(=O)O)CC1
InChIInChI=1S/C13H19N3O2S/c1-15-5-2-6-16(8-7-15)13-14-11-9(12(17)18)3-4-10(11)19-13/h9H,2-8H2,1H3,(H,17,18)
InChIKeyPBNSTSPGEYEQSL-UHFFFAOYSA-N
XLogP1.40
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid (CID 113395668) is 2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid is CN1CCCN(c2nc3c(s2)CCC3C(=O)O)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid?
The InChIKey is PBNSTSPGEYEQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-15-5-2-6-16(8-7-15)13-14-11-9(12(17)18)3-4-10(11)19-13/h9H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid?
2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid is sourced from PubChem (CID 113395668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).