2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide

C26H22F3N3O2S2 — CID 123647838

IUPAC2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
SMILESCc1cc(-c2sc(C3CCOCC3)nc2-c2cccc(NS(=O)c3cc(F)ccc3F)c2F)ccn1
InChIInChI=1S/C26H22F3N3O2S2/c1-15-13-17(7-10-30-15)25-24(31-26(35-25)16-8-11-34-12-9-16)19-3-2-4-21(23(19)29)32-36(33)22-14-18(27)5-6-20(22)28/h2-7,10,13-14,16,32H,8-9,11-12H2,1H3
InChIKeyKJZSRWDNBGGBGX-UHFFFAOYSA-N
MW529.61 g/mol
LogP6.63
Rot. Bonds6

About 2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide

2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide (PubChem CID 123647838) has the molecular formula C26H22F3N3O2S2 and a molecular weight of 529.61 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide.

Molecular Properties

Compound Name2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
PubChem CID123647838
Molecular FormulaC26H22F3N3O2S2
Molecular Weight529.61 g/mol
Exact Mass529.11
IUPAC Name2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
SMILESCc1cc(-c2sc(C3CCOCC3)nc2-c2cccc(NS(=O)c3cc(F)ccc3F)c2F)ccn1
InChIInChI=1S/C26H22F3N3O2S2/c1-15-13-17(7-10-30-15)25-24(31-26(35-25)16-8-11-34-12-9-16)19-3-2-4-21(23(19)29)32-36(33)22-14-18(27)5-6-20(22)28/h2-7,10,13-14,16,32H,8-9,11-12H2,1H3
InChIKeyKJZSRWDNBGGBGX-UHFFFAOYSA-N
XLogP6.63
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide?
The IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide (CID 123647838) is 2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide.
What is the SMILES notation for 2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide?
The canonical SMILES for 2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide is Cc1cc(-c2sc(C3CCOCC3)nc2-c2cccc(NS(=O)c3cc(F)ccc3F)c2F)ccn1.
What is the InChIKey of 2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide?
The InChIKey is KJZSRWDNBGGBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2S2/c1-15-13-17(7-10-30-15)25-24(31-26(35-25)16-8-11-34-12-9-16)19-3-2-4-21(23(19)29)32-36(33)22-14-18(27)5-6-20(22)28/h2-7,10,13-14,16,32H,8-9,11-12H2,1H3.
What are the key properties of 2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide?
2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide has a molecular weight of 529.61 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide is sourced from PubChem (CID 123647838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).