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

C19H18F3N5O2S — CID 138601529

IUPACN-[2-[5-(aminomethyl)-2-pyridinyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
SMILESCC(=O)NC(Cc1ccc(CN)cn1)c1nnc(-c2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C19H18F3N5O2S/c1-11(28)25-16(8-14-6-5-12(9-23)10-24-14)18-27-26-17(30-18)13-3-2-4-15(7-13)29-19(20,21)22/h2-7,10,16H,8-9,23H2,1H3,(H,25,28)
InChIKeySEYLYVKOZRKWFT-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.38
Rot. Bonds7

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

N-[2-[5-(aminomethyl)-2-pyridinyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide (PubChem CID 138601529) has the molecular formula C19H18F3N5O2S and a molecular weight of 437.45 g/mol. Its IUPAC name is N-[2-[5-(aminomethyl)-2-pyridinyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[5-(aminomethyl)-2-pyridinyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
PubChem CID138601529
Molecular FormulaC19H18F3N5O2S
Molecular Weight437.45 g/mol
Exact Mass437.11
IUPAC NameN-[2-[5-(aminomethyl)-2-pyridinyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
SMILESCC(=O)NC(Cc1ccc(CN)cn1)c1nnc(-c2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C19H18F3N5O2S/c1-11(28)25-16(8-14-6-5-12(9-23)10-24-14)18-27-26-17(30-18)13-3-2-4-15(7-13)29-19(20,21)22/h2-7,10,16H,8-9,23H2,1H3,(H,25,28)
InChIKeySEYLYVKOZRKWFT-UHFFFAOYSA-N
XLogP3.38
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(aminomethyl)-2-pyridinyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
The IUPAC name of N-[2-[5-(aminomethyl)-2-pyridinyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide (CID 138601529) is N-[2-[5-(aminomethyl)-2-pyridinyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[5-(aminomethyl)-2-pyridinyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[5-(aminomethyl)-2-pyridinyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide is CC(=O)NC(Cc1ccc(CN)cn1)c1nnc(-c2cccc(OC(F)(F)F)c2)s1.
What is the InChIKey of N-[2-[5-(aminomethyl)-2-pyridinyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
The InChIKey is SEYLYVKOZRKWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2S/c1-11(28)25-16(8-14-6-5-12(9-23)10-24-14)18-27-26-17(30-18)13-3-2-4-15(7-13)29-19(20,21)22/h2-7,10,16H,8-9,23H2,1H3,(H,25,28).
What are the key properties of N-[2-[5-(aminomethyl)-2-pyridinyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
N-[2-[5-(aminomethyl)-2-pyridinyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide has a molecular weight of 437.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(aminomethyl)-2-pyridinyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 138601529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).