2-amino-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

C19H22FN7OS2 — CID 87471744

IUPAC2-amino-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESNC(CN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)C(=O)Nc1nccs1
InChIInChI=1S/C19H22FN7OS2/c20-14-3-1-13(2-4-14)11-16-23-19(30-25-16)27-8-6-26(7-9-27)12-15(21)17(28)24-18-22-5-10-29-18/h1-5,10,15H,6-9,11-12,21H2,(H,22,24,28)
InChIKeyZFHBRUOHVMSGRH-UHFFFAOYSA-N
MW447.57 g/mol
LogP1.81
Rot. Bonds7

About 2-amino-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

2-amino-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 87471744) has the molecular formula C19H22FN7OS2 and a molecular weight of 447.57 g/mol. Its IUPAC name is 2-amino-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-amino-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID87471744
Molecular FormulaC19H22FN7OS2
Molecular Weight447.57 g/mol
Exact Mass447.13
IUPAC Name2-amino-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESNC(CN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)C(=O)Nc1nccs1
InChIInChI=1S/C19H22FN7OS2/c20-14-3-1-13(2-4-14)11-16-23-19(30-25-16)27-8-6-26(7-9-27)12-15(21)17(28)24-18-22-5-10-29-18/h1-5,10,15H,6-9,11-12,21H2,(H,22,24,28)
InChIKeyZFHBRUOHVMSGRH-UHFFFAOYSA-N
XLogP1.81
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-amino-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 87471744) is 2-amino-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-amino-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-amino-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is NC(CN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)C(=O)Nc1nccs1.
What is the InChIKey of 2-amino-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is ZFHBRUOHVMSGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7OS2/c20-14-3-1-13(2-4-14)11-16-23-19(30-25-16)27-8-6-26(7-9-27)12-15(21)17(28)24-18-22-5-10-29-18/h1-5,10,15H,6-9,11-12,21H2,(H,22,24,28).
What are the key properties of 2-amino-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
2-amino-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 447.57 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 87471744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).