2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine

C18H17F3N4O2S2 — CID 53111636

IUPAC2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCN(c2nc3cccnc3s2)CC1
InChIInChI=1S/C18H17F3N4O2S2/c19-18(20,21)13-4-1-5-14(12-13)29(26,27)25-9-3-8-24(10-11-25)17-23-15-6-2-7-22-16(15)28-17/h1-2,4-7,12H,3,8-11H2
InChIKeyMKJXVQYUDOKNSB-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.61
Rot. Bonds3

About 2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine

2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 53111636) has the molecular formula C18H17F3N4O2S2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine
PubChem CID53111636
Molecular FormulaC18H17F3N4O2S2
Molecular Weight442.49 g/mol
Exact Mass442.07
IUPAC Name2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCN(c2nc3cccnc3s2)CC1
InChIInChI=1S/C18H17F3N4O2S2/c19-18(20,21)13-4-1-5-14(12-13)29(26,27)25-9-3-8-24(10-11-25)17-23-15-6-2-7-22-16(15)28-17/h1-2,4-7,12H,3,8-11H2
InChIKeyMKJXVQYUDOKNSB-UHFFFAOYSA-N
XLogP3.61
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine with MolForge

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Related Compounds

2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine
CID 53111656
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[1,3]thiazolo[5,4-b]pyridine
CID 53084458
4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole
CID 46384830
2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole
CID 133382036
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 42778689
7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087745
1-(6-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3836694
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]imidazo[4,5-b]pyridine
CID 91904194
2-(oxolan-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridine
CID 45167058
1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane
CID 122245367

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine (CID 53111636) is 2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCN(c2nc3cccnc3s2)CC1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is MKJXVQYUDOKNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S2/c19-18(20,21)13-4-1-5-14(12-13)29(26,27)25-9-3-8-24(10-11-25)17-23-15-6-2-7-22-16(15)28-17/h1-2,4-7,12H,3,8-11H2.
What are the key properties of 2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine?
2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 442.49 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 53111636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).