2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C20H18ClF3N4OS — CID 4002653

IUPAC2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN(CC(=O)NCc1cccc(C(F)(F)F)c1)c1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C20H18ClF3N4OS/c1-28(19-26-17(27-30-19)10-13-5-7-16(21)8-6-13)12-18(29)25-11-14-3-2-4-15(9-14)20(22,23)24/h2-9H,10-12H2,1H3,(H,25,29)
InChIKeyPOQFMPPQJHIDCV-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.55
Rot. Bonds7

About 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 4002653) has the molecular formula C20H18ClF3N4OS and a molecular weight of 454.91 g/mol. Its IUPAC name is 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID4002653
Molecular FormulaC20H18ClF3N4OS
Molecular Weight454.91 g/mol
Exact Mass454.08
IUPAC Name2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN(CC(=O)NCc1cccc(C(F)(F)F)c1)c1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C20H18ClF3N4OS/c1-28(19-26-17(27-30-19)10-13-5-7-16(21)8-6-13)12-18(29)25-11-14-3-2-4-15(9-14)20(22,23)24/h2-9H,10-12H2,1H3,(H,25,29)
InChIKeyPOQFMPPQJHIDCV-UHFFFAOYSA-N
XLogP4.55
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 4002653) is 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is CN(CC(=O)NCc1cccc(C(F)(F)F)c1)c1nc(Cc2ccc(Cl)cc2)ns1.
What is the InChIKey of 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is POQFMPPQJHIDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4OS/c1-28(19-26-17(27-30-19)10-13-5-7-16(21)8-6-13)12-18(29)25-11-14-3-2-4-15(9-14)20(22,23)24/h2-9H,10-12H2,1H3,(H,25,29).
What are the key properties of 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 454.91 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 4002653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).