(2R)-1,1,1-trifluoro-3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol

C16H19F3N4OS — CID 6975603

IUPAC(2R)-1,1,1-trifluoro-3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol
SMILESO[C@H](CN1CCCN(c2nc(-c3ccccc3)ns2)CC1)C(F)(F)F
InChIInChI=1S/C16H19F3N4OS/c17-16(18,19)13(24)11-22-7-4-8-23(10-9-22)15-20-14(21-25-15)12-5-2-1-3-6-12/h1-3,5-6,13,24H,4,7-11H2/t13-/m1/s1
InChIKeyYTAHIIKPOHDFFC-CYBMUJFWSA-N
MW372.42 g/mol
LogP2.64
Rot. Bonds4

About (2R)-1,1,1-trifluoro-3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol

(2R)-1,1,1-trifluoro-3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol (PubChem CID 6975603) has the molecular formula C16H19F3N4OS and a molecular weight of 372.42 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol
PubChem CID6975603
Molecular FormulaC16H19F3N4OS
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Name(2R)-1,1,1-trifluoro-3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol
SMILESO[C@H](CN1CCCN(c2nc(-c3ccccc3)ns2)CC1)C(F)(F)F
InChIInChI=1S/C16H19F3N4OS/c17-16(18,19)13(24)11-22-7-4-8-23(10-9-22)15-20-14(21-25-15)12-5-2-1-3-6-12/h1-3,5-6,13,24H,4,7-11H2/t13-/m1/s1
InChIKeyYTAHIIKPOHDFFC-CYBMUJFWSA-N
XLogP2.64
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanol
CID 102284424
1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol
CID 2782952
3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 68528255
2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanesulfonamide
CID 133484684
2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one
CID 142080060
1-(2,3-dihydroindol-1-yl)-2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanone
CID 133317706
2,2,2-trifluoro-N-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]phenyl]acetamide
CID 141146312
(2R)-1,1,1-trifluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 28775333
3-(4-methylphenyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 71204247
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 15979119
2-methoxy-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanone
CID 133317995
2-fluoro-6-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]benzonitrile
CID 133310718

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol (CID 6975603) is (2R)-1,1,1-trifluoro-3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol is O[C@H](CN1CCCN(c2nc(-c3ccccc3)ns2)CC1)C(F)(F)F.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol?
The InChIKey is YTAHIIKPOHDFFC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19F3N4OS/c17-16(18,19)13(24)11-22-7-4-8-23(10-9-22)15-20-14(21-25-15)12-5-2-1-3-6-12/h1-3,5-6,13,24H,4,7-11H2/t13-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol has a molecular weight of 372.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol is sourced from PubChem (CID 6975603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).