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

C12H19F3N4OS — CID 119043892

IUPAC2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-ol
SMILESCC(C)(O)CN1CCCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C12H19F3N4OS/c1-11(2,20)8-18-4-3-5-19(7-6-18)10-17-16-9(21-10)12(13,14)15/h20H,3-8H2,1-2H3
InChIKeyHTZPEIURQBGMCX-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.84
Rot. Bonds3

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

2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-ol (PubChem CID 119043892) has the molecular formula C12H19F3N4OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-ol
PubChem CID119043892
Molecular FormulaC12H19F3N4OS
Molecular Weight324.37 g/mol
Exact Mass324.12
IUPAC Name2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-ol
SMILESCC(C)(O)CN1CCCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C12H19F3N4OS/c1-11(2,20)8-18-4-3-5-19(7-6-18)10-17-16-9(21-10)12(13,14)15/h20H,3-8H2,1-2H3
InChIKeyHTZPEIURQBGMCX-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-ol (CID 119043892) is 2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-ol is CC(C)(O)CN1CCCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-ol?
The InChIKey is HTZPEIURQBGMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4OS/c1-11(2,20)8-18-4-3-5-19(7-6-18)10-17-16-9(21-10)12(13,14)15/h20H,3-8H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-ol?
2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-ol has a molecular weight of 324.37 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-ol is sourced from PubChem (CID 119043892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).