N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride

C20H19Cl2F3N4OS — CID 138586550

IUPACN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride
SMILESCC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cc(Cl)cc(C(F)(F)F)c2)s1.Cl
InChIInChI=1S/C20H18ClF3N4OS.ClH/c1-11(29)26-17(6-12-2-4-13(10-25)5-3-12)19-28-27-18(30-19)14-7-15(20(22,23)24)9-16(21)8-14;/h2-5,7-9,17H,6,10,25H2,1H3,(H,26,29);1H
InChIKeyIENSSRKITCKGRG-UHFFFAOYSA-N
MW491.37 g/mol
LogP5.18
Rot. Bonds6

About N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride

N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride (PubChem CID 138586550) has the molecular formula C20H19Cl2F3N4OS and a molecular weight of 491.37 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride
PubChem CID138586550
Molecular FormulaC20H19Cl2F3N4OS
Molecular Weight491.37 g/mol
Exact Mass490.06
IUPAC NameN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride
SMILESCC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cc(Cl)cc(C(F)(F)F)c2)s1.Cl
InChIInChI=1S/C20H18ClF3N4OS.ClH/c1-11(29)26-17(6-12-2-4-13(10-25)5-3-12)19-28-27-18(30-19)14-7-15(20(22,23)24)9-16(21)8-14;/h2-5,7-9,17H,6,10,25H2,1H3,(H,26,29);1H
InChIKeyIENSSRKITCKGRG-UHFFFAOYSA-N
XLogP5.18
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride?
The IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride (CID 138586550) is N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride is CC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cc(Cl)cc(C(F)(F)F)c2)s1.Cl.
What is the InChIKey of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride?
The InChIKey is IENSSRKITCKGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4OS.ClH/c1-11(29)26-17(6-12-2-4-13(10-25)5-3-12)19-28-27-18(30-19)14-7-15(20(22,23)24)9-16(21)8-14;/h2-5,7-9,17H,6,10,25H2,1H3,(H,26,29);1H.
What are the key properties of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride?
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride has a molecular weight of 491.37 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride is sourced from PubChem (CID 138586550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).