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

C11H18N2O3S — CID 61188708

IUPAC(4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)N1CCCCCC1
InChIInChI=1S/C11H18N2O3S/c14-10(15)9-7-17-8-13(9)11(16)12-5-3-1-2-4-6-12/h9H,1-8H2,(H,14,15)/t9-/m0/s1
InChIKeyFEOWKPBXDXLJLD-VIFPVBQESA-N
MW258.34 g/mol
LogP1.44
Rot. Bonds1

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

(4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 61188708) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is (4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID61188708
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name(4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)N1CCCCCC1
InChIInChI=1S/C11H18N2O3S/c14-10(15)9-7-17-8-13(9)11(16)12-5-3-1-2-4-6-12/h9H,1-8H2,(H,14,15)/t9-/m0/s1
InChIKeyFEOWKPBXDXLJLD-VIFPVBQESA-N
XLogP1.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 65282799
(4R)-3-[3-(methylcarbamoyl)piperidine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 103197228
(4R)-3-(4-cyclopropylpiperazine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61442801
(4R)-3-(3,5-dimethylpiperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61190888
(4R)-3-(4-tert-butylpiperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 62084194
3-(3-ethoxycarbonylpiperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61187460
(4R)-3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61443039
3-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 62775391
(4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 62969694
(4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 79943995
(4R)-3-(1-acetylpiperidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143597
3-(1-carbamoylpiperidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359555

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid (CID 61188708) is (4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSCN1C(=O)N1CCCCCC1.
What is the InChIKey of (4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FEOWKPBXDXLJLD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N2O3S/c14-10(15)9-7-17-8-13(9)11(16)12-5-3-1-2-4-6-12/h9H,1-8H2,(H,14,15)/t9-/m0/s1.
What are the key properties of (4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 61188708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).