N-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]phenyl]methanesulfonamide

C17H13F3N6O2S2 — CID 66690290

IUPACN-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)cnc3s2)c1
InChIInChI=1S/C17H13F3N6O2S2/c1-30(27,28)25-11-4-2-3-9(5-11)15-24-26-13(8-23-16(26)29-15)10-6-12(17(18,19)20)14(21)22-7-10/h2-8,25H,1H3,(H2,21,22)
InChIKeyKDUXFZBQLUGABF-UHFFFAOYSA-N
MW454.46 g/mol
LogP3.49
Rot. Bonds4

About N-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]phenyl]methanesulfonamide

N-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]phenyl]methanesulfonamide (PubChem CID 66690290) has the molecular formula C17H13F3N6O2S2 and a molecular weight of 454.46 g/mol. Its IUPAC name is N-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]phenyl]methanesulfonamide
PubChem CID66690290
Molecular FormulaC17H13F3N6O2S2
Molecular Weight454.46 g/mol
Exact Mass454.05
IUPAC NameN-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)cnc3s2)c1
InChIInChI=1S/C17H13F3N6O2S2/c1-30(27,28)25-11-4-2-3-9(5-11)15-24-26-13(8-23-16(26)29-15)10-6-12(17(18,19)20)14(21)22-7-10/h2-8,25H,1H3,(H2,21,22)
InChIKeyKDUXFZBQLUGABF-UHFFFAOYSA-N
XLogP3.49
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]phenyl]methanesulfonamide (CID 66690290) is N-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)cnc3s2)c1.
What is the InChIKey of N-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]phenyl]methanesulfonamide?
The InChIKey is KDUXFZBQLUGABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O2S2/c1-30(27,28)25-11-4-2-3-9(5-11)15-24-26-13(8-23-16(26)29-15)10-6-12(17(18,19)20)14(21)22-7-10/h2-8,25H,1H3,(H2,21,22).
What are the key properties of N-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]phenyl]methanesulfonamide?
N-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]phenyl]methanesulfonamide has a molecular weight of 454.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 66690290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).