(2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

C19H18F3N7S — CID 46880416

IUPAC(2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1ncc(-c2ccc3nnn(N)c3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N7S/c20-19(21,22)13-4-1-11(2-5-13)7-14(23)9-25-18-26-10-17(30-18)12-3-6-15-16(8-12)29(24)28-27-15/h1-6,8,10,14H,7,9,23-24H2,(H,25,26)/t14-/m0/s1
InChIKeyGIDICEDQVLRALE-AWEZNQCLSA-N
MW433.46 g/mol
LogP3.27
Rot. Bonds6

About (2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

(2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 46880416) has the molecular formula C19H18F3N7S and a molecular weight of 433.46 g/mol. Its IUPAC name is (2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID46880416
Molecular FormulaC19H18F3N7S
Molecular Weight433.46 g/mol
Exact Mass433.13
IUPAC Name(2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1ncc(-c2ccc3nnn(N)c3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N7S/c20-19(21,22)13-4-1-11(2-5-13)7-14(23)9-25-18-26-10-17(30-18)12-3-6-15-16(8-12)29(24)28-27-15/h1-6,8,10,14H,7,9,23-24H2,(H,25,26)/t14-/m0/s1
InChIKeyGIDICEDQVLRALE-AWEZNQCLSA-N
XLogP3.27
TPSA107.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-N1-(5-(1H-indazol-6-yl)thiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 23654255
(S)-N1-(5-(3-amino-1-methyl-1H-indazol-6-yl)thiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 23654341
(S)-6-(2-(2-amino-3-(4-(trifluoromethyl)phenyl)propylamino)thiazol-5-yl)-1-methyl-1H-benzo[d]imidazol-2(3H)-one
CID 23654345
(S)-N1-(5-(cinnolin-6-yl)thiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 46880370
(S)-N1-(5-(1-methyl-1H-indazol-6-yl)thiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 46880371
(S)-N1-(5-(1H-indazol-5-yl)thiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 46880415
2-(1H-Benzo[d]imidazol-5-yl)-5-phenethylthiazole
CID 53379087
N-(2-(2,5-bis(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)ethyl)-4-p-tolylthiazol-2-amine
CID 24817253
N-(2-(2-(pyridin-4-yl)-5-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)ethyl)-4-p-tolylthiazol-2-amine
CID 42600952
N-(2-(2-methyl-5-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)ethyl)-4-p-tolylthiazol-2-amine
CID 42601095
Benzothiazol-2-yl-{4-[(5H-imidazol-1-yl)-phenylmethyl]-phenyl}-amine
CID 44569222
5-(3H-benzimidazol-5-yl)-2-(2-phenylethyl)-1,3-thiazole
CID 53379088

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 46880416) is (2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is N[C@H](CNc1ncc(-c2ccc3nnn(N)c3c2)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is GIDICEDQVLRALE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18F3N7S/c20-19(21,22)13-4-1-11(2-5-13)7-14(23)9-25-18-26-10-17(30-18)12-3-6-15-16(8-12)29(24)28-27-15/h1-6,8,10,14H,7,9,23-24H2,(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 433.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(3-aminobenzotriazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 46880416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).