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

C15H17ClF3N5S — CID 133334786

IUPAC5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1
InChIInChI=1S/C15H17ClF3N5S/c1-2-12-21-14(25-22-12)24-5-3-4-23(6-7-24)13-11(16)8-10(9-20-13)15(17,18)19/h8-9H,2-7H2,1H3
InChIKeyIMUZLJXWYZGWTF-UHFFFAOYSA-N
MW391.85 g/mol
LogP3.88
Rot. Bonds3

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

5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole (PubChem CID 133334786) has the molecular formula C15H17ClF3N5S and a molecular weight of 391.85 g/mol. Its IUPAC name is 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
PubChem CID133334786
Molecular FormulaC15H17ClF3N5S
Molecular Weight391.85 g/mol
Exact Mass391.08
IUPAC Name5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1
InChIInChI=1S/C15H17ClF3N5S/c1-2-12-21-14(25-22-12)24-5-3-4-23(6-7-24)13-11(16)8-10(9-20-13)15(17,18)19/h8-9H,2-7H2,1H3
InChIKeyIMUZLJXWYZGWTF-UHFFFAOYSA-N
XLogP3.88
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole
CID 2773803
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 133492053
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propylsulfonylpiperazine
CID 55353279
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131950433
5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole
CID 166601215
2-[3-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
CID 80673381
3-ethyl-5-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 71991034
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperidin-3-ol
CID 115871414
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile
CID 1478430
5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
CID 26448464
tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 46449352
2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
CID 80669474

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole (CID 133334786) is 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole is CCc1nsc(N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1.
What is the InChIKey of 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole?
The InChIKey is IMUZLJXWYZGWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N5S/c1-2-12-21-14(25-22-12)24-5-3-4-23(6-7-24)13-11(16)8-10(9-20-13)15(17,18)19/h8-9H,2-7H2,1H3.
What are the key properties of 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole?
5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole has a molecular weight of 391.85 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole is sourced from PubChem (CID 133334786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).