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

C21H26F3N3OS — CID 78873841

IUPAC2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(C)c1nc(CC(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cs1
InChIInChI=1S/C21H26F3N3OS/c1-15(2)20-25-18(14-29-20)12-19(28)27-9-3-8-26(10-11-27)13-16-4-6-17(7-5-16)21(22,23)24/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyDCXOIMNSGFNMEV-UHFFFAOYSA-N
MW425.52 g/mol
LogP4.56
Rot. Bonds5

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

2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 78873841) has the molecular formula C21H26F3N3OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID78873841
Molecular FormulaC21H26F3N3OS
Molecular Weight425.52 g/mol
Exact Mass425.17
IUPAC Name2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(C)c1nc(CC(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cs1
InChIInChI=1S/C21H26F3N3OS/c1-15(2)20-25-18(14-29-20)12-19(28)27-9-3-8-26(10-11-27)13-16-4-6-17(7-5-16)21(22,23)24/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyDCXOIMNSGFNMEV-UHFFFAOYSA-N
XLogP4.56
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 55685875
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118847
1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone
CID 112803915
1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 55518283
3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502677
2-methyl-3-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838215
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214
4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 78840154
3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78840367
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone
CID 139548175

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone (CID 78873841) is 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone is CC(C)c1nc(CC(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cs1.
What is the InChIKey of 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is DCXOIMNSGFNMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3OS/c1-15(2)20-25-18(14-29-20)12-19(28)27-9-3-8-26(10-11-27)13-16-4-6-17(7-5-16)21(22,23)24/h4-7,14-15H,3,8-13H2,1-2H3.
What are the key properties of 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 425.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 78873841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).