2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole

C21H21F3N4S — CID 27122809

IUPAC2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(N2CCCN(Cc3csc(-c4ccccc4)n3)CC2)nc1
InChIInChI=1S/C21H21F3N4S/c22-21(23,24)17-7-8-19(25-13-17)28-10-4-9-27(11-12-28)14-18-15-29-20(26-18)16-5-2-1-3-6-16/h1-3,5-8,13,15H,4,9-12,14H2
InChIKeyKICSZVHKHIVARC-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.94
Rot. Bonds4

About 2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole

2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole (PubChem CID 27122809) has the molecular formula C21H21F3N4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
PubChem CID27122809
Molecular FormulaC21H21F3N4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(N2CCCN(Cc3csc(-c4ccccc4)n3)CC2)nc1
InChIInChI=1S/C21H21F3N4S/c22-21(23,24)17-7-8-19(25-13-17)28-10-4-9-27(11-12-28)14-18-15-29-20(26-18)16-5-2-1-3-6-16/h1-3,5-8,13,15H,4,9-12,14H2
InChIKeyKICSZVHKHIVARC-UHFFFAOYSA-N
XLogP4.94
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-thiophen-2-yl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 46615207
2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 55648749
4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 24628231
4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809613
4-[[4-(2-ethoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809646
3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline
CID 58107329
2-phenyl-4-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-thiazole
CID 24606712
1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
CID 74225377
1-[(2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 78782251
3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 27122901
1-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 45277944
2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-oxazole
CID 154828834

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole (CID 27122809) is 2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole is FC(F)(F)c1ccc(N2CCCN(Cc3csc(-c4ccccc4)n3)CC2)nc1.
What is the InChIKey of 2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The InChIKey is KICSZVHKHIVARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4S/c22-21(23,24)17-7-8-19(25-13-17)28-10-4-9-27(11-12-28)14-18-15-29-20(26-18)16-5-2-1-3-6-16/h1-3,5-8,13,15H,4,9-12,14H2.
What are the key properties of 2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole has a molecular weight of 418.49 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 27122809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).