(4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid

C13H22N2O3S — CID 65282799

IUPAC(4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)CCCN(C(=O)N2CSC[C@H]2C(=O)O)CC1
InChIInChI=1S/C13H22N2O3S/c1-13(2)4-3-6-14(7-5-13)12(18)15-9-19-8-10(15)11(16)17/h10H,3-9H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyHLIBYRQBSCDXKM-JTQLQIEISA-N
MW286.40 g/mol
LogP2.08
Rot. Bonds1

About (4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 65282799) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is (4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID65282799
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name(4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)CCCN(C(=O)N2CSC[C@H]2C(=O)O)CC1
InChIInChI=1S/C13H22N2O3S/c1-13(2)4-3-6-14(7-5-13)12(18)15-9-19-8-10(15)11(16)17/h10H,3-9H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyHLIBYRQBSCDXKM-JTQLQIEISA-N
XLogP2.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61188708
(4R)-3-(4-tert-butylpiperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 62084194
(4R)-3-(4-cyclopropylpiperazine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61442801
(4R)-3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 81108217
(4R)-3-(3,5-dimethylpiperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61190888
(4R)-3-[3-(methylcarbamoyl)piperidine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 103197228
1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107071729
(4R)-3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61443039
3-(3-ethoxypiperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 54989919
3-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 62775391
4-(8-azaspiro[4.5]decane-8-carbonyl)thiomorpholine-3-carboxylic acid
CID 82902989
3-(2,2-dimethylcyclopentanecarbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 107175135

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid (CID 65282799) is (4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid is CC1(C)CCCN(C(=O)N2CSC[C@H]2C(=O)O)CC1.
What is the InChIKey of (4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HLIBYRQBSCDXKM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-13(2)4-3-6-14(7-5-13)12(18)15-9-19-8-10(15)11(16)17/h10H,3-9H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 65282799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).