N-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

C24H21F3N6O2S2 — CID 156441743

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESC1CC(CNC1)C2=NC(=C(S2)C3=NC(=NC=C3)N)C4=C(C(=CC=C4)NS(=O)(=O)C5=C(C=CC(=C5)F)F)F
InChIInChI=1S/C24H21F3N6O2S2/c25-14-6-7-16(26)19(11-14)37(34,35)33-17-5-1-4-15(20(17)27)21-22(18-8-10-30-24(28)31-18)36-23(32-21)13-3-2-9-29-12-13/h1,4-8,10-11,13,29,33H,2-3,9,12H2,(H2,28,30,31)
InChIKeyFLSHYSDUYUUQRQ-UHFFFAOYSA-N
MW546.60 g/mol
LogP3.20
Rot. Bonds6

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 156441743) has the molecular formula C24H21F3N6O2S2 and a molecular weight of 546.60 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID156441743
Molecular FormulaC24H21F3N6O2S2
Molecular Weight546.60 g/mol
Exact Mass546.11
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESC1CC(CNC1)C2=NC(=C(S2)C3=NC(=NC=C3)N)C4=C(C(=CC=C4)NS(=O)(=O)C5=C(C=CC(=C5)F)F)F
InChIInChI=1S/C24H21F3N6O2S2/c25-14-6-7-16(26)19(11-14)37(34,35)33-17-5-1-4-15(20(17)27)21-22(18-8-10-30-24(28)31-18)36-23(32-21)13-3-2-9-29-12-13/h1,4-8,10-11,13,29,33H,2-3,9,12H2,(H2,28,30,31)
InChIKeyFLSHYSDUYUUQRQ-UHFFFAOYSA-N
XLogP3.20
TPSA160.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity870

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (CID 156441743) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is C1CC(CNC1)C2=NC(=C(S2)C3=NC(=NC=C3)N)C4=C(C(=CC=C4)NS(=O)(=O)C5=C(C=CC(=C5)F)F)F.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is FLSHYSDUYUUQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2S2/c25-14-6-7-16(26)19(11-14)37(34,35)33-17-5-1-4-15(20(17)27)21-22(18-8-10-30-24(28)31-18)36-23(32-21)13-3-2-9-29-12-13/h1,4-8,10-11,13,29,33H,2-3,9,12H2,(H2,28,30,31).
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 546.60 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 156441743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).