[3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone

C19H20N4O3S2 — CID 56535555

IUPAC[3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)Cc1cccc(C(=O)N2CCN(c3nc4cccnc4s3)CC2)c1
InChIInChI=1S/C19H20N4O3S2/c1-28(25,26)13-14-4-2-5-15(12-14)18(24)22-8-10-23(11-9-22)19-21-16-6-3-7-20-17(16)27-19/h2-7,12H,8-11,13H2,1H3
InChIKeyGITHKTHYRTUEFM-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.20
Rot. Bonds4

About [3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone

[3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone (PubChem CID 56535555) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is [3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
PubChem CID56535555
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name[3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)Cc1cccc(C(=O)N2CCN(c3nc4cccnc4s3)CC2)c1
InChIInChI=1S/C19H20N4O3S2/c1-28(25,26)13-14-4-2-5-15(12-14)18(24)22-8-10-23(11-9-22)19-21-16-6-3-7-20-17(16)27-19/h2-7,12H,8-11,13H2,1H3
InChIKeyGITHKTHYRTUEFM-UHFFFAOYSA-N
XLogP2.20
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.20
H-Bond Donors ≤ 50
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
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone
CID 158485149
(4-cyclopentyloxy-3-methoxyphenyl)-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56535689
(4-pyridin-3-yloxyphenyl)-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56535663
(1-methylsulfonylpiperidin-3-yl)-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56535706
2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 134021641
[4-(2-fluorophenyl)piperazin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 34229440
4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 56535583
[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56551679
N-methyl-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 56551599
(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-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084504

Frequently Asked Questions

What is the IUPAC name of [3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone (CID 56535555) is [3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone is CS(=O)(=O)Cc1cccc(C(=O)N2CCN(c3nc4cccnc4s3)CC2)c1.
What is the InChIKey of [3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone?
The InChIKey is GITHKTHYRTUEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-28(25,26)13-14-4-2-5-15(12-14)18(24)22-8-10-23(11-9-22)19-21-16-6-3-7-20-17(16)27-19/h2-7,12H,8-11,13H2,1H3.
What are the key properties of [3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone?
[3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone has a molecular weight of 416.53 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 56535555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).