(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine

C20H19F3N6S — CID 46880284

IUPAC(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4C(F)(F)F)s3)cc12
InChIInChI=1S/C20H19F3N6S/c1-11-15-9-13(6-7-17(15)27-26-11)18-28-29-19(30-18)25-10-14(24)8-12-4-2-3-5-16(12)20(21,22)23/h2-7,9,14H,8,10,24H2,1H3,(H,25,29)(H,26,27)/t14-/m0/s1
InChIKeyDENRRAMLWBYAGF-AWEZNQCLSA-N
MW432.48 g/mol
LogP4.39
Rot. Bonds6

About (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine

(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 46880284) has the molecular formula C20H19F3N6S and a molecular weight of 432.48 g/mol. Its IUPAC name is (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID46880284
Molecular FormulaC20H19F3N6S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Name(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4C(F)(F)F)s3)cc12
InChIInChI=1S/C20H19F3N6S/c1-11-15-9-13(6-7-17(15)27-26-11)18-28-29-19(30-18)25-10-14(24)8-12-4-2-3-5-16(12)20(21,22)23/h2-7,9,14H,8,10,24H2,1H3,(H,25,29)(H,26,27)/t14-/m0/s1
InChIKeyDENRRAMLWBYAGF-AWEZNQCLSA-N
XLogP4.39
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-3-(2-chlorophenyl)-N1-(5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 11509538
(S)-3-(3-chlorophenyl)-N1-(5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 11509539
(S)-N1-(5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 11524833
(S)-N1-(5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)-3-(3-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 11538974
(S)-N1-(5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)-3-(3-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 11539281
(S)-N1-(5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)propane-1,2-diamine
CID 11552741
(S)-3-(3-fluorophenyl)-N1-(5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 11581739
(S)-N1-(5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 11582467
(S)-3-(4-chlorophenyl)-N1-(5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 11639899
(S)-3-(2,4-dichlorophenyl)-N1-(5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 11654950
(S)-3-(3,4-difluorophenyl)-N1-(5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 11675718
(S)-N1-(5-(3-ethyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)-3-phenylpropane-1,2-diamine
CID 46880324

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 46880284) is (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine is Cc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4C(F)(F)F)s3)cc12.
What is the InChIKey of (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is DENRRAMLWBYAGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19F3N6S/c1-11-15-9-13(6-7-17(15)27-26-11)18-28-29-19(30-18)25-10-14(24)8-12-4-2-3-5-16(12)20(21,22)23/h2-7,9,14H,8,10,24H2,1H3,(H,25,29)(H,26,27)/t14-/m0/s1.
What are the key properties of (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 432.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 46880284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).