(2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)phenyl]propane-1,2-diamine

C20H20FN5OS — CID 89196616

IUPAC(2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)phenyl]propane-1,2-diamine
SMILESNc1noc2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(CF)cc4)s3)cc12
InChIInChI=1S/C20H20FN5OS/c21-9-13-3-1-12(2-4-13)7-15(22)10-24-20-25-11-18(28-20)14-5-6-17-16(8-14)19(23)26-27-17/h1-6,8,11,15H,7,9-10,22H2,(H2,23,26)(H,24,25)/t15-/m0/s1
InChIKeyCVDUZAFLPSYCJR-HNNXBMFYSA-N
MW397.48 g/mol
LogP3.98
Rot. Bonds7

About (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)phenyl]propane-1,2-diamine

(2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 89196616) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)phenyl]propane-1,2-diamine
PubChem CID89196616
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC Name(2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)phenyl]propane-1,2-diamine
SMILESNc1noc2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(CF)cc4)s3)cc12
InChIInChI=1S/C20H20FN5OS/c21-9-13-3-1-12(2-4-13)7-15(22)10-24-20-25-11-18(28-20)14-5-6-17-16(8-14)19(23)26-27-17/h1-6,8,11,15H,7,9-10,22H2,(H2,23,26)(H,24,25)/t15-/m0/s1
InChIKeyCVDUZAFLPSYCJR-HNNXBMFYSA-N
XLogP3.98
TPSA102.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)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

5-(2-((S)-2-amino-3-(4-(trifluoromethyl)phenyl)-propylamino)thiazol-5-yl)benzo[d]isoxazol-3-amine
CID 23654258
N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide
CID 56676474
N-[1-[4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide
CID 56683121
4-(5-fluoro-1,2-benzoxazol-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 89626969
N-[1-(4-Hydroxy-4-thiazol-5-yl-cyclohexyl)-azetidin-3-yl]-2-(5-trifluoromethyl-benzo[d]isoxazol-3-ylamino)-acetamide
CID 54755920
1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 74080167
(2R)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 87647231
5-Fluoro-3-[1-(5-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-1,2-benzoxazole
CID 117728764
(2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine;(2S)-1-N-[5-(4-fluoro-3-isocyanophenyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine;methane
CID 159111647
(2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine;(2S)-1-N-[5-(4-fluoro-3-isocyanophenyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine;methane
CID 162109875
5-[2-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine
CID 173153922
5-[2-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]arsanyl-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine
CID 173153923

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)phenyl]propane-1,2-diamine (CID 89196616) is (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)phenyl]propane-1,2-diamine is Nc1noc2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(CF)cc4)s3)cc12.
What is the InChIKey of (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is CVDUZAFLPSYCJR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20FN5OS/c21-9-13-3-1-12(2-4-13)7-15(22)10-24-20-25-11-18(28-20)14-5-6-17-16(8-14)19(23)26-27-17/h1-6,8,11,15H,7,9-10,22H2,(H2,23,26)(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 397.48 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(3-amino-1,2-benzoxazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(fluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 89196616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).