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

C13H21F3N4OS — CID 119044196

IUPAC2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol
SMILESCC(C)(O)CCN1CCCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H21F3N4OS/c1-12(2,21)4-7-19-5-3-6-20(9-8-19)11-18-17-10(22-11)13(14,15)16/h21H,3-9H2,1-2H3
InChIKeyZYDIKPRFTZSAKW-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.23
Rot. Bonds4

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

2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol (PubChem CID 119044196) has the molecular formula C13H21F3N4OS and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol.

Molecular Properties

Compound Name2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol
PubChem CID119044196
Molecular FormulaC13H21F3N4OS
Molecular Weight338.40 g/mol
Exact Mass338.14
IUPAC Name2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol
SMILESCC(C)(O)CCN1CCCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H21F3N4OS/c1-12(2,21)4-7-19-5-3-6-20(9-8-19)11-18-17-10(22-11)13(14,15)16/h21H,3-9H2,1-2H3
InChIKeyZYDIKPRFTZSAKW-UHFFFAOYSA-N
XLogP2.23
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-ol
CID 107407447
2-Methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-ol
CID 119043892
3-[4-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-1-ol
CID 119044194
3-[[4-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]methyl]pentan-3-ol
CID 119044197

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol?
The IUPAC name of 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol (CID 119044196) is 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol.
What is the SMILES notation for 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol?
The canonical SMILES for 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol is CC(C)(O)CCN1CCCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol?
The InChIKey is ZYDIKPRFTZSAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4OS/c1-12(2,21)4-7-19-5-3-6-20(9-8-19)11-18-17-10(22-11)13(14,15)16/h21H,3-9H2,1-2H3.
What are the key properties of 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol?
2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol has a molecular weight of 338.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol is sourced from PubChem (CID 119044196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).