2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide

C27H25F3N4O3S2 — CID 118543258

IUPAC2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide
SMILESCOCN(c1cccc(-c2nc(C3CCNCC3)sc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C27H25F3N4O3S2/c1-37-16-34(39(35,36)23-15-19(28)5-6-21(23)29)22-4-2-3-20(24(22)30)25-26(17-7-11-31-12-8-17)38-27(33-25)18-9-13-32-14-10-18/h2-8,11-12,15,18,32H,9-10,13-14,16H2,1H3
InChIKeyJTGQUYVLETXTLH-UHFFFAOYSA-N
MW574.65 g/mol
LogP5.56
Rot. Bonds8

About 2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide

2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide (PubChem CID 118543258) has the molecular formula C27H25F3N4O3S2 and a molecular weight of 574.65 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide
PubChem CID118543258
Molecular FormulaC27H25F3N4O3S2
Molecular Weight574.65 g/mol
Exact Mass574.13
IUPAC Name2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide
SMILESCOCN(c1cccc(-c2nc(C3CCNCC3)sc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C27H25F3N4O3S2/c1-37-16-34(39(35,36)23-15-19(28)5-6-21(23)29)22-4-2-3-20(24(22)30)25-26(17-7-11-31-12-8-17)38-27(33-25)18-9-13-32-14-10-18/h2-8,11-12,15,18,32H,9-10,13-14,16H2,1H3
InChIKeyJTGQUYVLETXTLH-UHFFFAOYSA-N
XLogP5.56
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide
CID 140622934
N-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
CID 118543262
N-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
CID 118543265
N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
CID 86704195
N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
CID 66729660
N-(3-bromo-2-fluorophenyl)-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
CID 66729400
N-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
CID 66729614
2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 118543697
4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine
CID 159488926
2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 118543700
N-[3-[4-(2,3-dihydropyridin-4-yl)-1-(1-hydroxyhexan-3-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
CID 123313195
5-(2-chloropyrimidin-4-yl)-2-cyclohexyl-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazole
CID 58345931

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide (CID 118543258) is 2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide is COCN(c1cccc(-c2nc(C3CCNCC3)sc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide?
The InChIKey is JTGQUYVLETXTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3S2/c1-37-16-34(39(35,36)23-15-19(28)5-6-21(23)29)22-4-2-3-20(24(22)30)25-26(17-7-11-31-12-8-17)38-27(33-25)18-9-13-32-14-10-18/h2-8,11-12,15,18,32H,9-10,13-14,16H2,1H3.
What are the key properties of 2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide?
2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 574.65 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 118543258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).