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

C13H14FN3O2S — CID 136552415

IUPAC2-(4-fluorophenyl)-2-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]acetic acid
SMILESCc1nnc(CN(C)C(C(=O)O)c2ccc(F)cc2)s1
InChIInChI=1S/C13H14FN3O2S/c1-8-15-16-11(20-8)7-17(2)12(13(18)19)9-3-5-10(14)6-4-9/h3-6,12H,7H2,1-2H3,(H,18,19)
InChIKeyFWVRSPCISXABDV-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.24
Rot. Bonds5

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

2-(4-fluorophenyl)-2-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]acetic acid (PubChem CID 136552415) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]acetic acid
PubChem CID136552415
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name2-(4-fluorophenyl)-2-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]acetic acid
SMILESCc1nnc(CN(C)C(C(=O)O)c2ccc(F)cc2)s1
InChIInChI=1S/C13H14FN3O2S/c1-8-15-16-11(20-8)7-17(2)12(13(18)19)9-3-5-10(14)6-4-9/h3-6,12H,7H2,1-2H3,(H,18,19)
InChIKeyFWVRSPCISXABDV-UHFFFAOYSA-N
XLogP2.24
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
CID 97200798
(3S)-3-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-3-phenylpropan-1-ol
CID 97256570
2-(dibutylamino)-2-(4-fluorophenyl)acetic acid
CID 82345151
methyl (2S)-2-(4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
CID 95276021
2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide
CID 84749344
2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid
CID 42954019
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylacetic acid
CID 61441934
(1R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethanamine
CID 96522250
N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2-phenylsulfanylethanamine
CID 118792144
2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 154868913
N-cyclopropyl-2-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 24594082
N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-(4-phenylphenyl)methanamine
CID 75399541

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]acetic acid?
The IUPAC name of 2-(4-fluorophenyl)-2-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]acetic acid (CID 136552415) is 2-(4-fluorophenyl)-2-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-(4-fluorophenyl)-2-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]acetic acid is Cc1nnc(CN(C)C(C(=O)O)c2ccc(F)cc2)s1.
What is the InChIKey of 2-(4-fluorophenyl)-2-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]acetic acid?
The InChIKey is FWVRSPCISXABDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-8-15-16-11(20-8)7-17(2)12(13(18)19)9-3-5-10(14)6-4-9/h3-6,12H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-(4-fluorophenyl)-2-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]acetic acid?
2-(4-fluorophenyl)-2-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 136552415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).