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

C13H16FN3OS — CID 167288145

IUPAC1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-1-ol
SMILESCC(C)C(O)Nc1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C13H16FN3OS/c1-8(2)12(18)15-13-17-16-11(19-13)7-9-3-5-10(14)6-4-9/h3-6,8,12,18H,7H2,1-2H3,(H,15,17)
InChIKeyLQKRJWOZOXMTKJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.65
Rot. Bonds5

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

1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-1-ol (PubChem CID 167288145) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-1-ol
PubChem CID167288145
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-1-ol
SMILESCC(C)C(O)Nc1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C13H16FN3OS/c1-8(2)12(18)15-13-17-16-11(19-13)7-9-3-5-10(14)6-4-9/h3-6,8,12,18H,7H2,1-2H3,(H,15,17)
InChIKeyLQKRJWOZOXMTKJ-UHFFFAOYSA-N
XLogP2.65
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-fluorobenzyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 783363
N-[5-(2-fluorobenzyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 784941
[5-[(2-Methylphenyl)methylamino]-1,3,4-thiadiazol-2-yl]methanol
CID 71855218
N-[5-(4-fluorobenzyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 783371
N-[5-(4-fluorobenzyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 783379
5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 6490993
2-[[5-[1-(3-Fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol
CID 70108396
5-(2-fluoroethyl)-N-(3-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine
CID 130433053
1-(3,5-Difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol
CID 143107600
N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 156738030
1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]urea
CID 166568177
N-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 166568180

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-1-ol?
The IUPAC name of 1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-1-ol (CID 167288145) is 1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-1-ol?
The canonical SMILES for 1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-1-ol is CC(C)C(O)Nc1nnc(Cc2ccc(F)cc2)s1.
What is the InChIKey of 1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-1-ol?
The InChIKey is LQKRJWOZOXMTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-8(2)12(18)15-13-17-16-11(19-13)7-9-3-5-10(14)6-4-9/h3-6,8,12,18H,7H2,1-2H3,(H,15,17).
What are the key properties of 1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-1-ol?
1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-1-ol has a molecular weight of 281.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-1-ol is sourced from PubChem (CID 167288145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).