(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

C20H20ClF3N6S — CID 171932288

IUPAC(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
SMILESCc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12.Cl
InChIInChI=1S/C20H19F3N6S.ClH/c1-11-16-9-13(4-7-17(16)27-26-11)18-28-29-19(30-18)25-10-15(24)8-12-2-5-14(6-3-12)20(21,22)23;/h2-7,9,15H,8,10,24H2,1H3,(H,25,29)(H,26,27);1H/t15-;/m0./s1
InChIKeyMLEIIQXSMIXSNC-RSAXXLAASA-N
MW468.94 g/mol
LogP4.81
Rot. Bonds6

About (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

(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 (PubChem CID 171932288) has the molecular formula C20H20ClF3N6S and a molecular weight of 468.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171932288
Molecular FormulaC20H20ClF3N6S
Molecular Weight468.94 g/mol
Exact Mass468.11
IUPAC Name(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
SMILESCc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12.Cl
InChIInChI=1S/C20H19F3N6S.ClH/c1-11-16-9-13(4-7-17(16)27-26-11)18-28-29-19(30-18)25-10-15(24)8-12-2-5-14(6-3-12)20(21,22)23;/h2-7,9,15H,8,10,24H2,1H3,(H,25,29)(H,26,27);1H/t15-;/m0./s1
InChIKeyMLEIIQXSMIXSNC-RSAXXLAASA-N
XLogP4.81
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 59694455
3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091659
(2R)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylphenyl)propane-1,2-diamine
CID 67091493
3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091603
3-(2-fluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091846
(2R)-3-(3-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091527
(2R)-1-N-[4-(methoxymethyl)-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 87647320
1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine
CID 68704160
(2R)-3-(2,4-dichlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091222
1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 67089298

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-[4-(trifluoromethyl)phenyl]propane-1,2-diamine;hydrochloride?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12.Cl.
What is the InChIKey of (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?
The InChIKey is MLEIIQXSMIXSNC-RSAXXLAASA-N. The full InChI is InChI=1S/C20H19F3N6S.ClH/c1-11-16-9-13(4-7-17(16)27-26-11)18-28-29-19(30-18)25-10-15(24)8-12-2-5-14(6-3-12)20(21,22)23;/h2-7,9,15H,8,10,24H2,1H3,(H,25,29)(H,26,27);1H/t15-;/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-[4-(trifluoromethyl)phenyl]propane-1,2-diamine;hydrochloride?
(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 has a molecular weight of 468.94 g/mol, XLogP of 4.81, 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-[4-(trifluoromethyl)phenyl]propane-1,2-diamine;hydrochloride is sourced from PubChem (CID 171932288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).