2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C14H15ClF3N5S — CID 154765325

IUPAC2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCCN(Cc3ncccc3Cl)CC2)s1
InChIInChI=1S/C14H15ClF3N5S/c15-10-3-1-4-19-11(10)9-22-5-2-6-23(8-7-22)13-21-20-12(24-13)14(16,17)18/h1,3-4H,2,5-9H2
InChIKeyXLODLMIJFASUDI-UHFFFAOYSA-N
MW377.82 g/mol
LogP3.32
Rot. Bonds3

About 2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 154765325) has the molecular formula C14H15ClF3N5S and a molecular weight of 377.82 g/mol. Its IUPAC name is 2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID154765325
Molecular FormulaC14H15ClF3N5S
Molecular Weight377.82 g/mol
Exact Mass377.07
IUPAC Name2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCCN(Cc3ncccc3Cl)CC2)s1
InChIInChI=1S/C14H15ClF3N5S/c15-10-3-1-4-19-11(10)9-22-5-2-6-23(8-7-22)13-21-20-12(24-13)14(16,17)18/h1,3-4H,2,5-9H2
InChIKeyXLODLMIJFASUDI-UHFFFAOYSA-N
XLogP3.32
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 99834181
2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 99834188
2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol
CID 119044196
2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 118768197
2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 120857043
2-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 50981825
2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 91831606
[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 131904436
2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride
CID 120857702
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 133492053
2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 91828963
(2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 166222970

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 154765325) is 2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(N2CCCN(Cc3ncccc3Cl)CC2)s1.
What is the InChIKey of 2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is XLODLMIJFASUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N5S/c15-10-3-1-4-19-11(10)9-22-5-2-6-23(8-7-22)13-21-20-12(24-13)14(16,17)18/h1,3-4H,2,5-9H2.
What are the key properties of 2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 377.82 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 154765325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).