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

C19H22FN7OS2 — CID 87471746

IUPAC3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(1,3-thiazol-2-ylamino)propanamide
SMILESNC(=O)C(CN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)Nc1nccs1
InChIInChI=1S/C19H22FN7OS2/c20-14-3-1-13(2-4-14)11-16-24-19(30-25-16)27-8-6-26(7-9-27)12-15(17(21)28)23-18-22-5-10-29-18/h1-5,10,15H,6-9,11-12H2,(H2,21,28)(H,22,23)
InChIKeyQNGJOGAKWDIKCV-UHFFFAOYSA-N
MW447.57 g/mol
LogP1.81
Rot. Bonds8

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

3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(1,3-thiazol-2-ylamino)propanamide (PubChem CID 87471746) has the molecular formula C19H22FN7OS2 and a molecular weight of 447.57 g/mol. Its IUPAC name is 3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(1,3-thiazol-2-ylamino)propanamide.

Molecular Properties

Compound Name3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(1,3-thiazol-2-ylamino)propanamide
PubChem CID87471746
Molecular FormulaC19H22FN7OS2
Molecular Weight447.57 g/mol
Exact Mass447.13
IUPAC Name3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(1,3-thiazol-2-ylamino)propanamide
SMILESNC(=O)C(CN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)Nc1nccs1
InChIInChI=1S/C19H22FN7OS2/c20-14-3-1-13(2-4-14)11-16-24-19(30-25-16)27-8-6-26(7-9-27)12-15(17(21)28)23-18-22-5-10-29-18/h1-5,10,15H,6-9,11-12H2,(H2,21,28)(H,22,23)
InChIKeyQNGJOGAKWDIKCV-UHFFFAOYSA-N
XLogP1.81
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
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 3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(1,3-thiazol-2-ylamino)propanamide?
The IUPAC name of 3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(1,3-thiazol-2-ylamino)propanamide (CID 87471746) is 3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(1,3-thiazol-2-ylamino)propanamide.
What is the SMILES notation for 3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(1,3-thiazol-2-ylamino)propanamide?
The canonical SMILES for 3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(1,3-thiazol-2-ylamino)propanamide is NC(=O)C(CN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)Nc1nccs1.
What is the InChIKey of 3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(1,3-thiazol-2-ylamino)propanamide?
The InChIKey is QNGJOGAKWDIKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7OS2/c20-14-3-1-13(2-4-14)11-16-24-19(30-25-16)27-8-6-26(7-9-27)12-15(17(21)28)23-18-22-5-10-29-18/h1-5,10,15H,6-9,11-12H2,(H2,21,28)(H,22,23).
What are the key properties of 3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(1,3-thiazol-2-ylamino)propanamide?
3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(1,3-thiazol-2-ylamino)propanamide has a molecular weight of 447.57 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(1,3-thiazol-2-ylamino)propanamide is sourced from PubChem (CID 87471746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).