N-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

C12H22N2O3S — CID 62519953

IUPACN-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
SMILESCCC(CC)(CO)NC(=O)CCN1CCSC1=O
InChIInChI=1S/C12H22N2O3S/c1-3-12(4-2,9-15)13-10(16)5-6-14-7-8-18-11(14)17/h15H,3-9H2,1-2H3,(H,13,16)
InChIKeyPGVIQBRKCJJLRO-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.21
Rot. Bonds7

About N-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

N-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (PubChem CID 62519953) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
PubChem CID62519953
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC NameN-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
SMILESCCC(CC)(CO)NC(=O)CCN1CCSC1=O
InChIInChI=1S/C12H22N2O3S/c1-3-12(4-2,9-15)13-10(16)5-6-14-7-8-18-11(14)17/h15H,3-9H2,1-2H3,(H,13,16)
InChIKeyPGVIQBRKCJJLRO-UHFFFAOYSA-N
XLogP1.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (CID 62519953) is N-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.
What is the SMILES notation for N-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The canonical SMILES for N-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is CCC(CC)(CO)NC(=O)CCN1CCSC1=O.
What is the InChIKey of N-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The InChIKey is PGVIQBRKCJJLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-3-12(4-2,9-15)13-10(16)5-6-14-7-8-18-11(14)17/h15H,3-9H2,1-2H3,(H,13,16).
What are the key properties of N-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
N-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide has a molecular weight of 274.39 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is sourced from PubChem (CID 62519953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).