2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

C16H19F3N4S — CID 133491984

IUPAC2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC1CCN(c2nnc(C(F)(F)F)s2)CCN1Cc1ccccc1
InChIInChI=1S/C16H19F3N4S/c1-12-7-8-22(15-21-20-14(24-15)16(17,18)19)9-10-23(12)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyAHUIHGSALXBCKG-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.66
Rot. Bonds3

About 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 133491984) has the molecular formula C16H19F3N4S and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID133491984
Molecular FormulaC16H19F3N4S
Molecular Weight356.42 g/mol
Exact Mass356.13
IUPAC Name2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC1CCN(c2nnc(C(F)(F)F)s2)CCN1Cc1ccccc1
InChIInChI=1S/C16H19F3N4S/c1-12-7-8-22(15-21-20-14(24-15)16(17,18)19)9-10-23(12)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyAHUIHGSALXBCKG-UHFFFAOYSA-N
XLogP3.66
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 133491984) is 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is CC1CCN(c2nnc(C(F)(F)F)s2)CCN1Cc1ccccc1.
What is the InChIKey of 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is AHUIHGSALXBCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4S/c1-12-7-8-22(15-21-20-14(24-15)16(17,18)19)9-10-23(12)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3.
What are the key properties of 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 356.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 133491984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).