3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid

C14H16FN3O3S — CID 82310486

IUPAC3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid
SMILESCOCc1nnc(N(CCC(=O)O)Cc2cccc(F)c2)s1
InChIInChI=1S/C14H16FN3O3S/c1-21-9-12-16-17-14(22-12)18(6-5-13(19)20)8-10-3-2-4-11(15)7-10/h2-4,7H,5-6,8-9H2,1H3,(H,19,20)
InChIKeyJRMBEVSBGPNEAY-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.30
Rot. Bonds8

About 3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid

3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid (PubChem CID 82310486) has the molecular formula C14H16FN3O3S and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid
PubChem CID82310486
Molecular FormulaC14H16FN3O3S
Molecular Weight325.37 g/mol
Exact Mass325.09
IUPAC Name3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid
SMILESCOCc1nnc(N(CCC(=O)O)Cc2cccc(F)c2)s1
InChIInChI=1S/C14H16FN3O3S/c1-21-9-12-16-17-14(22-12)18(6-5-13(19)20)8-10-3-2-4-11(15)7-10/h2-4,7H,5-6,8-9H2,1H3,(H,19,20)
InChIKeyJRMBEVSBGPNEAY-UHFFFAOYSA-N
XLogP2.30
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid
CID 82320063
3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid
CID 82309905
3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid
CID 95532653
3-[(3-fluorophenyl)methyl-pentylamino]propanoic acid
CID 82330494
methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80570354
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid
CID 82310312
3-[[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911679
3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 95507492
3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486092
3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309755
3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 91639201
methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423413

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid (CID 82310486) is 3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid is COCc1nnc(N(CCC(=O)O)Cc2cccc(F)c2)s1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid?
The InChIKey is JRMBEVSBGPNEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3S/c1-21-9-12-16-17-14(22-12)18(6-5-13(19)20)8-10-3-2-4-11(15)7-10/h2-4,7H,5-6,8-9H2,1H3,(H,19,20).
What are the key properties of 3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid?
3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid has a molecular weight of 325.37 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 82310486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).