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

C19H17F3N6S — CID 11538974

IUPAC(2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N6S/c20-19(21,22)14-3-1-2-11(6-14)7-15(23)10-24-18-28-27-17(29-18)12-4-5-16-13(8-12)9-25-26-16/h1-6,8-9,15H,7,10,23H2,(H,24,28)(H,25,26)/t15-/m0/s1
InChIKeyOSHTXJHXSUZMOX-HNNXBMFYSA-N
MW418.45 g/mol
LogP4.08
Rot. Bonds6

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

(2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 11538974) has the molecular formula C19H17F3N6S and a molecular weight of 418.45 g/mol. Its IUPAC name is (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID11538974
Molecular FormulaC19H17F3N6S
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Name(2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N6S/c20-19(21,22)14-3-1-2-11(6-14)7-15(23)10-24-18-28-27-17(29-18)12-4-5-16-13(8-12)9-25-26-16/h1-6,8-9,15H,7,10,23H2,(H,24,28)(H,25,26)/t15-/m0/s1
InChIKeyOSHTXJHXSUZMOX-HNNXBMFYSA-N
XLogP4.08
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-pyridin-4-ylpropane-1,2-diamine
CID 67091252
(2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine
CID 11718127
(2S,3R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine
CID 67091785
3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67092007
(2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 67091664
[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(1H-indazol-5-yl)-1,3-thiazol-4-yl]methanol
CID 23653695
(2R)-1-N-[5-(6-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropane-1,2-diamine
CID 67091331
1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 67089298
(2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 67091302
(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 11524833
(2R)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 67091771
(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine;hydrochloride
CID 171932288

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 11538974) is (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine is N[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is OSHTXJHXSUZMOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17F3N6S/c20-19(21,22)14-3-1-2-11(6-14)7-15(23)10-24-18-28-27-17(29-18)12-4-5-16-13(8-12)9-25-26-16/h1-6,8-9,15H,7,10,23H2,(H,24,28)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 418.45 g/mol, XLogP of 4.08, 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-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 11538974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).