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

C12H19F3N4OS — CID 124874572

IUPAC(2S)-1,1,1-trifluoro-2-methyl-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol
SMILESCc1nsc(N2CCCN(C[C@](C)(O)C(F)(F)F)CC2)n1
InChIInChI=1S/C12H19F3N4OS/c1-9-16-10(21-17-9)19-5-3-4-18(6-7-19)8-11(2,20)12(13,14)15/h20H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyRPNPDOUPAHYLGS-NSHDSACASA-N
MW324.37 g/mol
LogP1.67
Rot. Bonds3

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

(2S)-1,1,1-trifluoro-2-methyl-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol (PubChem CID 124874572) has the molecular formula C12H19F3N4OS and a molecular weight of 324.37 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-methyl-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-methyl-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol
PubChem CID124874572
Molecular FormulaC12H19F3N4OS
Molecular Weight324.37 g/mol
Exact Mass324.12
IUPAC Name(2S)-1,1,1-trifluoro-2-methyl-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol
SMILESCc1nsc(N2CCCN(C[C@](C)(O)C(F)(F)F)CC2)n1
InChIInChI=1S/C12H19F3N4OS/c1-9-16-10(21-17-9)19-5-3-4-18(6-7-19)8-11(2,20)12(13,14)15/h20H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyRPNPDOUPAHYLGS-NSHDSACASA-N
XLogP1.67
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine
CID 75441859
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanol
CID 107305698
2-Methyl-1-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-2-ol
CID 107305699
2-Methyl-1-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-2-ol
CID 107305716
1-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropan-2-ol
CID 107305718
3-[[5-(Dimethylamino)-1,2,4-thiadiazol-3-yl]methyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 109968048
1,1,1-Trifluoro-2-methyl-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol
CID 121536201
(2R)-1,1,1-trifluoro-2-methyl-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol
CID 124874570
1,1,1-Trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol
CID 126766617
5-[4-(2,2-Difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 133328605
3-Ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133328717
5-[4-(2,2-Difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
CID 133328731

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-methyl-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-methyl-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol (CID 124874572) is (2S)-1,1,1-trifluoro-2-methyl-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-methyl-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-methyl-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol is Cc1nsc(N2CCCN(C[C@](C)(O)C(F)(F)F)CC2)n1.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-methyl-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol?
The InChIKey is RPNPDOUPAHYLGS-NSHDSACASA-N. The full InChI is InChI=1S/C12H19F3N4OS/c1-9-16-10(21-17-9)19-5-3-4-18(6-7-19)8-11(2,20)12(13,14)15/h20H,3-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-methyl-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol?
(2S)-1,1,1-trifluoro-2-methyl-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol has a molecular weight of 324.37 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-methyl-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol is sourced from PubChem (CID 124874572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).