7-[(N-ethyl-4-fluoroanilino)methyl]-3-(3-hydroxypropyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C19H22FN3O2S — CID 118009256

IUPAC7-[(N-ethyl-4-fluoroanilino)methyl]-3-(3-hydroxypropyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(CCCO)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O2S/c1-3-22(16-8-6-14(20)7-9-16)12-15-11-18(25)23-17(5-4-10-24)13(2)26-19(23)21-15/h6-9,11,24H,3-5,10,12H2,1-2H3
InChIKeyOZBUYWSMWLUMTI-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.15
Rot. Bonds7

About 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(3-hydroxypropyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(N-ethyl-4-fluoroanilino)methyl]-3-(3-hydroxypropyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118009256) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(3-hydroxypropyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(N-ethyl-4-fluoroanilino)methyl]-3-(3-hydroxypropyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118009256
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name7-[(N-ethyl-4-fluoroanilino)methyl]-3-(3-hydroxypropyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(CCCO)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O2S/c1-3-22(16-8-6-14(20)7-9-16)12-15-11-18(25)23-17(5-4-10-24)13(2)26-19(23)21-15/h6-9,11,24H,3-5,10,12H2,1-2H3
InChIKeyOZBUYWSMWLUMTI-UHFFFAOYSA-N
XLogP3.15
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-{[ethyl(4-Fluorophenyl)amino]methyl}-N,2-Dimethyl-5-Oxo-5h-[1,3]thiazolo[3,2-A]pyrimidine-3-Carboxamide
CID 118017587
6-[[ethyl-(4-Fluorophenyl)amino]methyl]-2,3-Dihydro-1~{h}-Cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-One
CID 118017713
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-prop-1-en-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118009185
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118009384
7-((ethyl(4-fluorophenyl)amino)methyl)-3-(2-hydroxyethyl)-2-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one
CID 118009417
7-[[ethyl(4-fluorophenyl)amino]methyl]-3-(hydroxymethyl)-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118009526
7-[[ethyl(4-fluorophenyl)amino]methyl]-3-(1-hydroxyethyl)-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118009669
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile
CID 118010095
7-[(N-ethyl-4-fluoroanilino)methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118010141
7-[[ethyl(4-fluorophenyl)amino]methyl]-3-(2-hydroxypropan-2-yl)-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118010387
3-acetyl-7-[[ethyl(4-fluorophenyl)amino]methyl]-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118011037
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118017591

Frequently Asked Questions

What is the IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(3-hydroxypropyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(3-hydroxypropyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118009256) is 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(3-hydroxypropyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(3-hydroxypropyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(3-hydroxypropyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCN(Cc1cc(=O)n2c(CCCO)c(C)sc2n1)c1ccc(F)cc1.
What is the InChIKey of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(3-hydroxypropyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OZBUYWSMWLUMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c1-3-22(16-8-6-14(20)7-9-16)12-15-11-18(25)23-17(5-4-10-24)13(2)26-19(23)21-15/h6-9,11,24H,3-5,10,12H2,1-2H3.
What are the key properties of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(3-hydroxypropyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(N-ethyl-4-fluoroanilino)methyl]-3-(3-hydroxypropyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 375.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(3-hydroxypropyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118009256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).