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

C20H25F3N4O2S — CID 47079185

IUPACpropan-2-yl 2-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetate
SMILESCC(C)OC(=O)Cc1nc(CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cs1
InChIInChI=1S/C20H25F3N4O2S/c1-14(2)29-19(28)10-18-25-16(13-30-18)12-26-6-3-7-27(9-8-26)17-5-4-15(11-24-17)20(21,22)23/h4-5,11,13-14H,3,6-10,12H2,1-2H3
InChIKeyQQBPUGXGRMCYAH-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.76
Rot. Bonds6

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

propan-2-yl 2-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetate (PubChem CID 47079185) has the molecular formula C20H25F3N4O2S and a molecular weight of 442.51 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetate
PubChem CID47079185
Molecular FormulaC20H25F3N4O2S
Molecular Weight442.51 g/mol
Exact Mass442.17
IUPAC Namepropan-2-yl 2-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetate
SMILESCC(C)OC(=O)Cc1nc(CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cs1
InChIInChI=1S/C20H25F3N4O2S/c1-14(2)29-19(28)10-18-25-16(13-30-18)12-26-6-3-7-27(9-8-26)17-5-4-15(11-24-17)20(21,22)23/h4-5,11,13-14H,3,6-10,12H2,1-2H3
InChIKeyQQBPUGXGRMCYAH-UHFFFAOYSA-N
XLogP3.76
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118746212
2-methyl-4-[[4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
CID 118747009
2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
CID 118747013
2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745689
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746211
[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 118746738
2-methyl-4-[[4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 118747008
2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 118747012
N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747052
N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747054
(5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127023928
Ethyl 2-[2-[[2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 34184949

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetate (CID 47079185) is propan-2-yl 2-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetate is CC(C)OC(=O)Cc1nc(CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cs1.
What is the InChIKey of propan-2-yl 2-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetate?
The InChIKey is QQBPUGXGRMCYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2S/c1-14(2)29-19(28)10-18-25-16(13-30-18)12-26-6-3-7-27(9-8-26)17-5-4-15(11-24-17)20(21,22)23/h4-5,11,13-14H,3,6-10,12H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetate?
propan-2-yl 2-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetate has a molecular weight of 442.51 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 47079185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).