(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

C42H42F7N9OS2 — CID 162109875

IUPAC(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
SMILESC.C.Nc1noc2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12.[C-]#[N+]c1cc(-c2cnc(NC[C@@H](N)Cc3ccc(C(F)(F)F)cc3)s2)ccc1F
InChIInChI=1S/C20H16F4N4S.C20H18F3N5OS.2CH4/c1-26-17-9-13(4-7-16(17)21)18-11-28-19(29-18)27-10-15(25)8-12-2-5-14(6-3-12)20(22,23)24;21-20(22,23)13-4-1-11(2-5-13)7-14(24)9-26-19-27-10-17(30-19)12-3-6-16-15(8-12)18(25)28-29-16;;/h2-7,9,11,15H,8,10,25H2,(H,27,28);1-6,8,10,14H,7,9,24H2,(H2,25,28)(H,26,27);2*1H4/t15-;14-;;/m00../s1
InChIKeyZFZVETLYZHISAB-NJFGRRAESA-N
MW885.98 g/mol
LogP11.31
Rot. Bonds12

About (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

(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 (PubChem CID 162109875) has the molecular formula C42H42F7N9OS2 and a molecular weight of 885.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162109875
Molecular FormulaC42H42F7N9OS2
Molecular Weight885.98 g/mol
Exact Mass885.28
IUPAC Name(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
SMILESC.C.Nc1noc2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12.[C-]#[N+]c1cc(-c2cnc(NC[C@@H](N)Cc3ccc(C(F)(F)F)cc3)s2)ccc1F
InChIInChI=1S/C20H16F4N4S.C20H18F3N5OS.2CH4/c1-26-17-9-13(4-7-16(17)21)18-11-28-19(29-18)27-10-15(25)8-12-2-5-14(6-3-12)20(22,23)24;21-20(22,23)13-4-1-11(2-5-13)7-14(24)9-26-19-27-10-17(30-19)12-3-6-16-15(8-12)18(25)28-29-16;;/h2-7,9,11,15H,8,10,25H2,(H,27,28);1-6,8,10,14H,7,9,24H2,(H2,25,28)(H,26,27);2*1H4/t15-;14-;;/m00../s1
InChIKeyZFZVETLYZHISAB-NJFGRRAESA-N
XLogP11.31
TPSA158.29 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.98
LogP ≤ 511.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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-(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C.Nc1noc2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12.[C-]#[N+]c1cc(-c2cnc(NC[C@@H](N)Cc3ccc(C(F)(F)F)cc3)s2)ccc1F.
What is the InChIKey of (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?
The InChIKey is ZFZVETLYZHISAB-NJFGRRAESA-N. The full InChI is InChI=1S/C20H16F4N4S.C20H18F3N5OS.2CH4/c1-26-17-9-13(4-7-16(17)21)18-11-28-19(29-18)27-10-15(25)8-12-2-5-14(6-3-12)20(22,23)24;21-20(22,23)13-4-1-11(2-5-13)7-14(24)9-26-19-27-10-17(30-19)12-3-6-16-15(8-12)18(25)28-29-16;;/h2-7,9,11,15H,8,10,25H2,(H,27,28);1-6,8,10,14H,7,9,24H2,(H2,25,28)(H,26,27);2*1H4/t15-;14-;;/m00../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-(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?
(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 has a molecular weight of 885.98 g/mol, XLogP of 11.31, 12 rotatable bonds, 5 hydrogen bond donors, and 11 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-(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 is sourced from PubChem (CID 162109875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).