3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate

C16H19FN3O2S- — CID 7144674

IUPAC3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCCCCN(CCC(=O)[O-])c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C16H20FN3O2S/c1-2-3-9-20(10-8-15(21)22)16-18-14(19-23-16)11-12-4-6-13(17)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,21,22)/p-1
InChIKeyBFWRBDRJZQJQKI-UHFFFAOYSA-M
MW336.41 g/mol
LogP2.01
Rot. Bonds9

About 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate

3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate (PubChem CID 7144674) has the molecular formula C16H19FN3O2S- and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate.

Molecular Properties

Compound Name3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate
PubChem CID7144674
Molecular FormulaC16H19FN3O2S-
Molecular Weight336.41 g/mol
Exact Mass336.12
IUPAC Name3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCCCCN(CCC(=O)[O-])c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C16H20FN3O2S/c1-2-3-9-20(10-8-15(21)22)16-18-14(19-23-16)11-12-4-6-13(17)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,21,22)/p-1
InChIKeyBFWRBDRJZQJQKI-UHFFFAOYSA-M
XLogP2.01
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(4-fluorophenyl)propanamide
CID 3936526
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutan-2-yl)propanamide
CID 3428144
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylpropanamide
CID 3995132
N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 7237923
1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide
CID 42776933
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide
CID 3661704
1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 46124527
3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7271691
3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide
CID 42778367
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide
CID 3406712
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid
CID 4204133
N-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide
CID 7271118

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate?
The IUPAC name of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate (CID 7144674) is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate.
What is the SMILES notation for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate?
The canonical SMILES for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate is CCCCN(CCC(=O)[O-])c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate?
The InChIKey is BFWRBDRJZQJQKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20FN3O2S/c1-2-3-9-20(10-8-15(21)22)16-18-14(19-23-16)11-12-4-6-13(17)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,21,22)/p-1.
What are the key properties of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate?
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate has a molecular weight of 336.41 g/mol, XLogP of 2.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate is sourced from PubChem (CID 7144674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).