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

C21H21F3N4O2S — CID 138586612

IUPACN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
SMILESCOc1cc(-c2nnc(C(Cc3ccc(CN)cc3)NC(C)=O)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O2S/c1-12(29)26-18(7-13-3-5-14(11-25)6-4-13)20-28-27-19(31-20)15-8-16(21(22,23)24)10-17(9-15)30-2/h3-6,8-10,18H,7,11,25H2,1-2H3,(H,26,29)
InChIKeyUAALVWJGCGVKQI-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.11
Rot. Bonds7

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

N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide (PubChem CID 138586612) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
PubChem CID138586612
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC NameN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
SMILESCOc1cc(-c2nnc(C(Cc3ccc(CN)cc3)NC(C)=O)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O2S/c1-12(29)26-18(7-13-3-5-14(11-25)6-4-13)20-28-27-19(31-20)15-8-16(21(22,23)24)10-17(9-15)30-2/h3-6,8-10,18H,7,11,25H2,1-2H3,(H,26,29)
InChIKeyUAALVWJGCGVKQI-UHFFFAOYSA-N
XLogP4.11
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide (CID 138586612) is N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide is COc1cc(-c2nnc(C(Cc3ccc(CN)cc3)NC(C)=O)s2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
The InChIKey is UAALVWJGCGVKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-12(29)26-18(7-13-3-5-14(11-25)6-4-13)20-28-27-19(31-20)15-8-16(21(22,23)24)10-17(9-15)30-2/h3-6,8-10,18H,7,11,25H2,1-2H3,(H,26,29).
What are the key properties of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide has a molecular weight of 450.49 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 138586612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).