1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one

C12H13F3N4OS — CID 80609733

IUPAC1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCCCNc1nnc(Cn2cc(C(F)(F)F)ccc2=O)s1
InChIInChI=1S/C12H13F3N4OS/c1-2-5-16-11-18-17-9(21-11)7-19-6-8(12(13,14)15)3-4-10(19)20/h3-4,6H,2,5,7H2,1H3,(H,16,18)
InChIKeyWDPXRFYZYWEJER-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.59
Rot. Bonds5

About 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one

1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 80609733) has the molecular formula C12H13F3N4OS and a molecular weight of 318.32 g/mol. Its IUPAC name is 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID80609733
Molecular FormulaC12H13F3N4OS
Molecular Weight318.32 g/mol
Exact Mass318.08
IUPAC Name1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCCCNc1nnc(Cn2cc(C(F)(F)F)ccc2=O)s1
InChIInChI=1S/C12H13F3N4OS/c1-2-5-16-11-18-17-9(21-11)7-19-6-8(12(13,14)15)3-4-10(19)20/h3-4,6H,2,5,7H2,1H3,(H,16,18)
InChIKeyWDPXRFYZYWEJER-UHFFFAOYSA-N
XLogP2.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138030566
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16574833
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17434942
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 24555826
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 24647569
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 24668091
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 25947693
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 25948512
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 30584744
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 30752097
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 31821834
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 31951334

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one (CID 80609733) is 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one is CCCNc1nnc(Cn2cc(C(F)(F)F)ccc2=O)s1.
What is the InChIKey of 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is WDPXRFYZYWEJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4OS/c1-2-5-16-11-18-17-9(21-11)7-19-6-8(12(13,14)15)3-4-10(19)20/h3-4,6H,2,5,7H2,1H3,(H,16,18).
What are the key properties of 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 318.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 80609733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).