4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide

C18H18FN5O3S2 — CID 56535583

IUPAC4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)N2CCN(c3nc4cccnc4s3)CC2)c1
InChIInChI=1S/C18H18FN5O3S2/c1-20-29(26,27)12-4-5-14(19)13(11-12)17(25)23-7-9-24(10-8-23)18-22-15-3-2-6-21-16(15)28-18/h2-6,11,20H,7-10H2,1H3
InChIKeyOSDDYGZXJNQVHF-UHFFFAOYSA-N
MW435.51 g/mol
LogP1.70
Rot. Bonds4

About 4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide

4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 56535583) has the molecular formula C18H18FN5O3S2 and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID56535583
Molecular FormulaC18H18FN5O3S2
Molecular Weight435.51 g/mol
Exact Mass435.08
IUPAC Name4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)N2CCN(c3nc4cccnc4s3)CC2)c1
InChIInChI=1S/C18H18FN5O3S2/c1-20-29(26,27)12-4-5-14(19)13(11-12)17(25)23-7-9-24(10-8-23)18-22-15-3-2-6-21-16(15)28-18/h2-6,11,20H,7-10H2,1H3
InChIKeyOSDDYGZXJNQVHF-UHFFFAOYSA-N
XLogP1.70
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2-methoxyethylsulfonyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56551678
[3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56535555
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[1,3]thiazolo[5,4-b]pyridine
CID 53084458
2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone
CID 56535635
(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-(5-chloro-2-methoxyphenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carboxamide
CID 53084389
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56551295
N-[1-oxo-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]propan-2-yl]thiophene-2-sulfonamide
CID 56535717
3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one
CID 56551516
(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56535775
N-(3-methylsulfanylphenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carboxamide
CID 53084424
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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide (CID 56535583) is 4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide is CNS(=O)(=O)c1ccc(F)c(C(=O)N2CCN(c3nc4cccnc4s3)CC2)c1.
What is the InChIKey of 4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is OSDDYGZXJNQVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3S2/c1-20-29(26,27)12-4-5-14(19)13(11-12)17(25)23-7-9-24(10-8-23)18-22-15-3-2-6-21-16(15)28-18/h2-6,11,20H,7-10H2,1H3.
What are the key properties of 4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 435.51 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 56535583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).