2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine

C21H17ClN4S — CID 127025655

IUPAC2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
SMILESClc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)cn1
InChIInChI=1S/C21H17ClN4S/c22-19-12-26(13-23-19)16-7-8-17-15(11-16)6-9-18-21(24-17)25-20(27-18)10-14-4-2-1-3-5-14/h1-5,7-8,11-13,24H,6,9-10H2
InChIKeyAEUMVOPMWFWBKJ-UHFFFAOYSA-N
MW392.92 g/mol
LogP5.42
Rot. Bonds3

About 2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine

2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine (PubChem CID 127025655) has the molecular formula C21H17ClN4S and a molecular weight of 392.92 g/mol. Its IUPAC name is 2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine.

Molecular Properties

Compound Name2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
PubChem CID127025655
Molecular FormulaC21H17ClN4S
Molecular Weight392.92 g/mol
Exact Mass392.09
IUPAC Name2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
SMILESClc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)cn1
InChIInChI=1S/C21H17ClN4S/c22-19-12-26(13-23-19)16-7-8-17-15(11-16)6-9-18-21(24-17)25-20(27-18)10-14-4-2-1-3-5-14/h1-5,7-8,11-13,24H,6,9-10H2
InChIKeyAEUMVOPMWFWBKJ-UHFFFAOYSA-N
XLogP5.42
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.92
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N,4-N-diethyl-1-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine
CID 58910757
4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 58910950
4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 58911028
2-benzyl-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
CID 127028395
2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
CID 127028397
2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
CID 127028409
4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(2-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 58910445
4-N,4-N-diethyl-1-N-[4-[4-(4-ethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine
CID 58910676
1-N-[4-[4-(2,4-dimethylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 59429791
2-[(4-fluorophenyl)methyl]-7-(5-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
CID 127028410
4-N-(2-chloroethyl)-4-N-ethyl-2-methyl-1-N-[5-methyl-4-[4-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 58911064
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-imidazol-1-yl-3-(trifluoromethyl)aniline
CID 168583126

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine?
The IUPAC name of 2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine (CID 127025655) is 2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine.
What is the SMILES notation for 2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine?
The canonical SMILES for 2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine is Clc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)cn1.
What is the InChIKey of 2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine?
The InChIKey is AEUMVOPMWFWBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4S/c22-19-12-26(13-23-19)16-7-8-17-15(11-16)6-9-18-21(24-17)25-20(27-18)10-14-4-2-1-3-5-14/h1-5,7-8,11-13,24H,6,9-10H2.
What are the key properties of 2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine?
2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine has a molecular weight of 392.92 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine is sourced from PubChem (CID 127025655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).