2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone

C19H23F3N4OS — CID 55685875

IUPAC2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(C)c1nc(CC(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cs1
InChIInChI=1S/C19H23F3N4OS/c1-13(2)18-24-15(12-28-18)10-17(27)26-7-3-6-25(8-9-26)16-5-4-14(11-23-16)19(20,21)22/h4-5,11-13H,3,6-10H2,1-2H3
InChIKeyOVVVEKNZMFMKFW-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.96
Rot. Bonds4

About 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone

2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 55685875) has the molecular formula C19H23F3N4OS and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
PubChem CID55685875
Molecular FormulaC19H23F3N4OS
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC Name2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(C)c1nc(CC(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cs1
InChIInChI=1S/C19H23F3N4OS/c1-13(2)18-24-15(12-28-18)10-17(27)26-7-3-6-25(8-9-26)16-5-4-14(11-23-16)19(20,21)22/h4-5,11-13H,3,6-10H2,1-2H3
InChIKeyOVVVEKNZMFMKFW-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 78873841
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone
CID 139548175
2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide
CID 29303701
4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282
3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 55414455
2-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772449
N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide
CID 46692364
3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 55414521
2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone
CID 86964980
2-(4-propan-2-ylphenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 27809887
1-(azepan-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78788182
N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
CID 37096307

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (CID 55685875) is 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is CC(C)c1nc(CC(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cs1.
What is the InChIKey of 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is OVVVEKNZMFMKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4OS/c1-13(2)18-24-15(12-28-18)10-17(27)26-7-3-6-25(8-9-26)16-5-4-14(11-23-16)19(20,21)22/h4-5,11-13H,3,6-10H2,1-2H3.
What are the key properties of 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 412.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 55685875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).