3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one

C14H22N2O3S — CID 115966262

IUPAC3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCCC(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C14H22N2O3S/c1-10-9-20-14(19)16(10)6-3-4-13(18)15-7-5-12(8-15)11(2)17/h9,11-12,17H,3-8H2,1-2H3
InChIKeyHCLOBGCBSQHAHD-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.23
Rot. Bonds5

About 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one

3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one (PubChem CID 115966262) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one
PubChem CID115966262
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCCC(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C14H22N2O3S/c1-10-9-20-14(19)16(10)6-3-4-13(18)15-7-5-12(8-15)11(2)17/h9,11-12,17H,3-8H2,1-2H3
InChIKeyHCLOBGCBSQHAHD-UHFFFAOYSA-N
XLogP1.23
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one
CID 66291430
1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 63031459
3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione
CID 115966197
5-hydroxy-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pentan-1-one
CID 112629395
N-benzyl-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]piperidine-4-carboxamide
CID 38063702
3-methyl-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 63146625
N-[(2R)-1-hydroxypropan-2-yl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 79027328
ethyl 4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]piperidine-1-carboxylate
CID 31369313
(2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 79000595
3-(4-hydroxybutyl)-4-methyl-1,3-thiazol-2-one
CID 43509713
ethyl 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate
CID 61344759
N-(1-hydroxypropan-2-yl)-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 110887361

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one?
The IUPAC name of 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one (CID 115966262) is 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one is Cc1csc(=O)n1CCCC(=O)N1CCC(C(C)O)C1.
What is the InChIKey of 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one?
The InChIKey is HCLOBGCBSQHAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10-9-20-14(19)16(10)6-3-4-13(18)15-7-5-12(8-15)11(2)17/h9,11-12,17H,3-8H2,1-2H3.
What are the key properties of 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one?
3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one has a molecular weight of 298.41 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 115966262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).