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

C17H19ClF3N5O2S — CID 46492743

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanone
SMILESCc1nc(CSCC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)no1
InChIInChI=1S/C17H19ClF3N5O2S/c1-11-23-14(24-28-11)9-29-10-15(27)25-3-2-4-26(6-5-25)16-13(18)7-12(8-22-16)17(19,20)21/h7-8H,2-6,9-10H2,1H3
InChIKeyQJTSAXOFTVNMGC-UHFFFAOYSA-N
MW449.89 g/mol
LogP3.42
Rot. Bonds5

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

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanone (PubChem CID 46492743) has the molecular formula C17H19ClF3N5O2S and a molecular weight of 449.89 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanone
PubChem CID46492743
Molecular FormulaC17H19ClF3N5O2S
Molecular Weight449.89 g/mol
Exact Mass449.09
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanone
SMILESCc1nc(CSCC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)no1
InChIInChI=1S/C17H19ClF3N5O2S/c1-11-23-14(24-28-11)9-29-10-15(27)25-3-2-4-26(6-5-25)16-13(18)7-12(8-22-16)17(19,20)21/h7-8H,2-6,9-10H2,1H3
InChIKeyQJTSAXOFTVNMGC-UHFFFAOYSA-N
XLogP3.42
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 46449352
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 46680040
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 131916671
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 24601931
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 46679955
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131950433
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 46680026
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 46680214
[5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133314369
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 167825411
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 38508238

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanone?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanone (CID 46492743) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanone is Cc1nc(CSCC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)no1.
What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanone?
The InChIKey is QJTSAXOFTVNMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5O2S/c1-11-23-14(24-28-11)9-29-10-15(27)25-3-2-4-26(6-5-25)16-13(18)7-12(8-22-16)17(19,20)21/h7-8H,2-6,9-10H2,1H3.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanone?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanone has a molecular weight of 449.89 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanone is sourced from PubChem (CID 46492743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).