4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one

C11H18N2O3S — CID 116636142

IUPAC4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one
SMILESO=C1NC(C(=O)N2CCCCCC2CO)CS1
InChIInChI=1S/C11H18N2O3S/c14-6-8-4-2-1-3-5-13(8)10(15)9-7-17-11(16)12-9/h8-9,14H,1-7H2,(H,12,16)
InChIKeyWSXYUYRRVDGXAM-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.57
Rot. Bonds2

About 4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one

4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one (PubChem CID 116636142) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one
PubChem CID116636142
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one
SMILESO=C1NC(C(=O)N2CCCCCC2CO)CS1
InChIInChI=1S/C11H18N2O3S/c14-6-8-4-2-1-3-5-13(8)10(15)9-7-17-11(16)12-9/h8-9,14H,1-7H2,(H,12,16)
InChIKeyWSXYUYRRVDGXAM-UHFFFAOYSA-N
XLogP0.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1,3-thiazolidin-2-one
CID 119634263
4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-1,3-thiazolidin-2-one
CID 62468059
5-[2-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 43572839
azepan-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634620
(2S)-1-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 28789670
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one
CID 116636786
azepan-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217930
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634534
cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030199
[2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 104913741
2,3-dihydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634670

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one?
The IUPAC name of 4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one (CID 116636142) is 4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one is O=C1NC(C(=O)N2CCCCCC2CO)CS1.
What is the InChIKey of 4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one?
The InChIKey is WSXYUYRRVDGXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c14-6-8-4-2-1-3-5-13(8)10(15)9-7-17-11(16)12-9/h8-9,14H,1-7H2,(H,12,16).
What are the key properties of 4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one?
4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one has a molecular weight of 258.34 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 116636142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).