N-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide

C17H20FN5OS — CID 110386016

IUPACN-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
SMILESCC(C)c1nnc2sc(CCC(=O)NCCc3ccc(F)cc3)nn12
InChIInChI=1S/C17H20FN5OS/c1-11(2)16-20-21-17-23(16)22-15(25-17)8-7-14(24)19-10-9-12-3-5-13(18)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,19,24)
InChIKeyJZKBEYGUNCDEJO-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.74
Rot. Bonds7

About N-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide

N-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide (PubChem CID 110386016) has the molecular formula C17H20FN5OS and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
PubChem CID110386016
Molecular FormulaC17H20FN5OS
Molecular Weight361.45 g/mol
Exact Mass361.14
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
SMILESCC(C)c1nnc2sc(CCC(=O)NCCc3ccc(F)cc3)nn12
InChIInChI=1S/C17H20FN5OS/c1-11(2)16-20-21-17-23(16)22-15(25-17)8-7-14(24)19-10-9-12-3-5-13(18)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,19,24)
InChIKeyJZKBEYGUNCDEJO-UHFFFAOYSA-N
XLogP2.74
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385184
N-(3-methylbutyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110386041
N-pentyl-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110386042
N-[(3-methylphenyl)methyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110385998
N-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(2-pyridin-4-ylethyl)propanamide
CID 110386020
N-[2-(4-fluorophenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60852875
3-(4-ethylphenyl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 94866860
N-[2-(4-fluorophenyl)ethyl]butanamide
CID 773504
4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
CID 110400882
3-(4-fluorophenyl)-N-(3-methylbutyl)propanamide
CID 56919846
3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 18107472
3-(2,5-dimethylpyrrol-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 110688951

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide (CID 110386016) is N-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide is CC(C)c1nnc2sc(CCC(=O)NCCc3ccc(F)cc3)nn12.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide?
The InChIKey is JZKBEYGUNCDEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5OS/c1-11(2)16-20-21-17-23(16)22-15(25-17)8-7-14(24)19-10-9-12-3-5-13(18)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,19,24).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide?
N-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide has a molecular weight of 361.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide is sourced from PubChem (CID 110386016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).