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

C13H15F2N3OS — CID 143107600

IUPAC1-(3,5-difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol
SMILESCc1nnc(NC(C)C(O)Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C13H15F2N3OS/c1-7(16-13-18-17-8(2)20-13)12(19)5-9-3-10(14)6-11(15)4-9/h3-4,6-7,12,19H,5H2,1-2H3,(H,16,18)
InChIKeyXJVUOKUIMAGSLO-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.53
Rot. Bonds5

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

1-(3,5-difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol (PubChem CID 143107600) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol
PubChem CID143107600
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-(3,5-difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol
SMILESCc1nnc(NC(C)C(O)Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C13H15F2N3OS/c1-7(16-13-18-17-8(2)20-13)12(19)5-9-3-10(14)6-11(15)4-9/h3-4,6-7,12,19H,5H2,1-2H3,(H,16,18)
InChIKeyXJVUOKUIMAGSLO-UHFFFAOYSA-N
XLogP2.53
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-Difluorophenyl)-3-(1,3,4-thiadiazol-2-ylamino)butan-2-ol
CID 143107482
1-(3,5-Difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
CID 143107534
1-[[5-[(4-Fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-1-ol
CID 167288145
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 45821056
1-[2-(3,4-Difluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 45821058
1-[1-(4-Fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 72042922
1-Cyclopropyl-2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 86789238
1-(4-Methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 86799524
2-[[5-[(4-Fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclopentan-1-ol
CID 86805533
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 91650573
1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 93616517
1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 93616518

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol (CID 143107600) is 1-(3,5-difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol is Cc1nnc(NC(C)C(O)Cc2cc(F)cc(F)c2)s1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol?
The InChIKey is XJVUOKUIMAGSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c1-7(16-13-18-17-8(2)20-13)12(19)5-9-3-10(14)6-11(15)4-9/h3-4,6-7,12,19H,5H2,1-2H3,(H,16,18).
What are the key properties of 1-(3,5-difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol?
1-(3,5-difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol has a molecular weight of 299.35 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol is sourced from PubChem (CID 143107600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).