N-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid

C21H14ClF3N6O3S — CID 162330799

IUPACN-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid
SMILESCc1coc(-c2cccc(-c3nsc(Nc4ccc5[nH]ncc5c4Cl)n3)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H13ClN6OS.C2HF3O2/c1-10-9-27-18(22-10)12-4-2-3-11(7-12)17-24-19(28-26-17)23-15-6-5-14-13(16(15)20)8-21-25-14;3-2(4,5)1(6)7/h2-9H,1H3,(H,21,25)(H,23,24,26);(H,6,7)
InChIKeyUEDLUYLPEXYAMA-UHFFFAOYSA-N
MW522.90 g/mol
LogP6.08
Rot. Bonds4

About N-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid

N-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 162330799) has the molecular formula C21H14ClF3N6O3S and a molecular weight of 522.90 g/mol. Its IUPAC name is N-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid
PubChem CID162330799
Molecular FormulaC21H14ClF3N6O3S
Molecular Weight522.90 g/mol
Exact Mass522.05
IUPAC NameN-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid
SMILESCc1coc(-c2cccc(-c3nsc(Nc4ccc5[nH]ncc5c4Cl)n3)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H13ClN6OS.C2HF3O2/c1-10-9-27-18(22-10)12-4-2-3-11(7-12)17-24-19(28-26-17)23-15-6-5-14-13(16(15)20)8-21-25-14;3-2(4,5)1(6)7/h2-9H,1H3,(H,21,25)(H,23,24,26);(H,6,7)
InChIKeyUEDLUYLPEXYAMA-UHFFFAOYSA-N
XLogP6.08
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid (CID 162330799) is N-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid is Cc1coc(-c2cccc(-c3nsc(Nc4ccc5[nH]ncc5c4Cl)n3)c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UEDLUYLPEXYAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6OS.C2HF3O2/c1-10-9-27-18(22-10)12-4-2-3-11(7-12)17-24-19(28-26-17)23-15-6-5-14-13(16(15)20)8-21-25-14;3-2(4,5)1(6)7/h2-9H,1H3,(H,21,25)(H,23,24,26);(H,6,7).
What are the key properties of N-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid?
N-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 522.90 g/mol, XLogP of 6.08, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162330799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).