N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide

C24H20F3N7O2S2 — CID 162647742

IUPACN-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESNc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C24H20F3N7O2S2/c25-24(26,27)16-4-6-18(7-5-16)38(35,36)31-11-10-30-22-29-9-8-19(32-22)21-20(15-2-1-3-17(28)14-15)33-23-34(21)12-13-37-23/h1-9,12-14,31H,10-11,28H2,(H,29,30,32)
InChIKeySYTZILGHOFIERW-UHFFFAOYSA-N
MW559.60 g/mol
LogP4.51
Rot. Bonds8

About N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide

N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 162647742) has the molecular formula C24H20F3N7O2S2 and a molecular weight of 559.60 g/mol. Its IUPAC name is N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID162647742
Molecular FormulaC24H20F3N7O2S2
Molecular Weight559.60 g/mol
Exact Mass559.11
IUPAC NameN-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESNc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C24H20F3N7O2S2/c25-24(26,27)16-4-6-18(7-5-16)38(35,36)31-11-10-30-22-29-9-8-19(32-22)21-20(15-2-1-3-17(28)14-15)33-23-34(21)12-13-37-23/h1-9,12-14,31H,10-11,28H2,(H,29,30,32)
InChIKeySYTZILGHOFIERW-UHFFFAOYSA-N
XLogP4.51
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.60
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 162647742) is N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is Nc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SYTZILGHOFIERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O2S2/c25-24(26,27)16-4-6-18(7-5-16)38(35,36)31-11-10-30-22-29-9-8-19(32-22)21-20(15-2-1-3-17(28)14-15)33-23-34(21)12-13-37-23/h1-9,12-14,31H,10-11,28H2,(H,29,30,32).
What are the key properties of N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 559.60 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162647742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).