2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone

C18H16F2N4OS2 — CID 56535635

IUPAC2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCN(c2nc3cccnc3s2)CC1
InChIInChI=1S/C18H16F2N4OS2/c19-13-4-3-12(10-14(13)20)26-11-16(25)23-6-8-24(9-7-23)18-22-15-2-1-5-21-17(15)27-18/h1-5,10H,6-9,11H2
InChIKeyIIHQGCKRESLVRQ-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.41
Rot. Bonds4

About 2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone

2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone (PubChem CID 56535635) has the molecular formula C18H16F2N4OS2 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone
PubChem CID56535635
Molecular FormulaC18H16F2N4OS2
Molecular Weight406.48 g/mol
Exact Mass406.07
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCN(c2nc3cccnc3s2)CC1
InChIInChI=1S/C18H16F2N4OS2/c19-13-4-3-12(10-14(13)20)26-11-16(25)23-6-8-24(9-7-23)18-22-15-2-1-5-21-17(15)27-18/h1-5,10H,6-9,11H2
InChIKeyIIHQGCKRESLVRQ-UHFFFAOYSA-N
XLogP3.41
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]propan-1-one
CID 56535604
3-(4-fluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]propan-1-one
CID 56535575
1-(4-chlorophenyl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 56579280
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone
CID 56551398
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 56535574
N-(3,4-difluorophenyl)-2-[[2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetyl]amino]acetamide
CID 51135794
1-[4-(2-methylphenyl)piperazin-1-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)ethanone
CID 13392863
1-(4-cyclohexylpiperazin-1-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 53084531
N-(3-methylsulfanylphenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carboxamide
CID 53084424
4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 56535583
2-(4-chlorophenyl)sulfanyl-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41116390

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone (CID 56535635) is 2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone is O=C(CSc1ccc(F)c(F)c1)N1CCN(c2nc3cccnc3s2)CC1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is IIHQGCKRESLVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4OS2/c19-13-4-3-12(10-14(13)20)26-11-16(25)23-6-8-24(9-7-23)18-22-15-2-1-5-21-17(15)27-18/h1-5,10H,6-9,11H2.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone?
2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 406.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 56535635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).