6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine

C28H29FN6O2S2 — CID 156524095

IUPAC6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(C)nc3ccc(N4CCN(C(C)c5nc6nc(C)sc6cc5F)CC4)cc32)cc1
InChIInChI=1S/C28H29FN6O2S2/c1-17-5-8-22(9-6-17)39(36,37)35-19(3)30-24-10-7-21(15-25(24)35)34-13-11-33(12-14-34)18(2)27-23(29)16-26-28(32-27)31-20(4)38-26/h5-10,15-16,18H,11-14H2,1-4H3
InChIKeyJBUAXZWENYFKQP-UHFFFAOYSA-N
MW564.71 g/mol
LogP5.23
Rot. Bonds5

About 6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine

6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine (PubChem CID 156524095) has the molecular formula C28H29FN6O2S2 and a molecular weight of 564.71 g/mol. Its IUPAC name is 6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine.

Molecular Properties

Compound Name6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine
PubChem CID156524095
Molecular FormulaC28H29FN6O2S2
Molecular Weight564.71 g/mol
Exact Mass564.18
IUPAC Name6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(C)nc3ccc(N4CCN(C(C)c5nc6nc(C)sc6cc5F)CC4)cc32)cc1
InChIInChI=1S/C28H29FN6O2S2/c1-17-5-8-22(9-6-17)39(36,37)35-19(3)30-24-10-7-21(15-25(24)35)34-13-11-33(12-14-34)18(2)27-23(29)16-26-28(32-27)31-20(4)38-26/h5-10,15-16,18H,11-14H2,1-4H3
InChIKeyJBUAXZWENYFKQP-UHFFFAOYSA-N
XLogP5.23
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine with MolForge

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Related Compounds

6-fluoro-5-[1-[4-(2-methoxy-6-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine
CID 156524198
1-(3,4-difluorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113081406
5-bromo-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 156524125
2-methyl-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1H-benzimidazole
CID 110643432
tributyl-[1-(4-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)indol-2-yl]stannane
CID 86682383
2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
CID 150804150
imino-methyl-[2-[4-[(1S)-1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane
CID 142414045
6-methyl-2-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine
CID 22585381
1-[(1S)-1-(3-fluorophenyl)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 51966767
1-(benzenesulfonyl)-2-methylbenzimidazole
CID 3468368
5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 98312673
2,4,5-trimethyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 174939258

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine?
The IUPAC name of 6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine (CID 156524095) is 6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine.
What is the SMILES notation for 6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine?
The canonical SMILES for 6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine is Cc1ccc(S(=O)(=O)n2c(C)nc3ccc(N4CCN(C(C)c5nc6nc(C)sc6cc5F)CC4)cc32)cc1.
What is the InChIKey of 6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine?
The InChIKey is JBUAXZWENYFKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2S2/c1-17-5-8-22(9-6-17)39(36,37)35-19(3)30-24-10-7-21(15-25(24)35)34-13-11-33(12-14-34)18(2)27-23(29)16-26-28(32-27)31-20(4)38-26/h5-10,15-16,18H,11-14H2,1-4H3.
What are the key properties of 6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine?
6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine has a molecular weight of 564.71 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-5-[1-[4-[2-methyl-3-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine is sourced from PubChem (CID 156524095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).