2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide

C12H18F3N3OS — CID 167801052

IUPAC2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide
SMILESCCCC(CCC)C(=O)NCc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H18F3N3OS/c1-3-5-8(6-4-2)10(19)16-7-9-17-18-11(20-9)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,19)
InChIKeyAHEZMWBNTXKWEJ-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.39
Rot. Bonds7

About 2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide

2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide (PubChem CID 167801052) has the molecular formula C12H18F3N3OS and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide.

Molecular Properties

Compound Name2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide
PubChem CID167801052
Molecular FormulaC12H18F3N3OS
Molecular Weight309.36 g/mol
Exact Mass309.11
IUPAC Name2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide
SMILESCCCC(CCC)C(=O)NCc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H18F3N3OS/c1-3-5-8(6-4-2)10(19)16-7-9-17-18-11(20-9)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,19)
InChIKeyAHEZMWBNTXKWEJ-UHFFFAOYSA-N
XLogP3.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide?
The IUPAC name of 2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide (CID 167801052) is 2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide.
What is the SMILES notation for 2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide?
The canonical SMILES for 2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide is CCCC(CCC)C(=O)NCc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide?
The InChIKey is AHEZMWBNTXKWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3OS/c1-3-5-8(6-4-2)10(19)16-7-9-17-18-11(20-9)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,19).
What are the key properties of 2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide?
2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide has a molecular weight of 309.36 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide is sourced from PubChem (CID 167801052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).