2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine

C22H19FN4S — CID 127028409

IUPAC2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
SMILESCc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)cc4)nc2N3)cn1
InChIInChI=1S/C22H19FN4S/c1-14-12-27(13-24-14)18-7-8-19-16(11-18)4-9-20-22(25-19)26-21(28-20)10-15-2-5-17(23)6-3-15/h2-3,5-8,11-13,25H,4,9-10H2,1H3
InChIKeyMWURKMXQKGEUQZ-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.21
Rot. Bonds3

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

2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine (PubChem CID 127028409) has the molecular formula C22H19FN4S and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
PubChem CID127028409
Molecular FormulaC22H19FN4S
Molecular Weight390.49 g/mol
Exact Mass390.13
IUPAC Name2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
SMILESCc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)cc4)nc2N3)cn1
InChIInChI=1S/C22H19FN4S/c1-14-12-27(13-24-14)18-7-8-19-16(11-18)4-9-20-22(25-19)26-21(28-20)10-15-2-5-17(23)6-3-15/h2-3,5-8,11-13,25H,4,9-10H2,1H3
InChIKeyMWURKMXQKGEUQZ-UHFFFAOYSA-N
XLogP5.21
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Thiazolamine, N-(5-ethyl-2,4-dimethylphenyl)-4-(3-fluoro-4-(4-methyl-1H-imidazol-1-yl)phenyl)-
CID 46853593
[4-(4-Methyl-imidazol-1-yl)-phenyl]-(4-phenyl-4,5,6,7-tetrahydro-benzothiazol-2-yl)-amine
CID 44195184
2-(4-Methyl-imidazol-1-yl)-5-(4-phenyl-4,5,6,7-tetrahydro-benzothiazol-2-ylamino)-benzonitrile
CID 44195186
[3-Fluoro-4-(4-methyl-imidazol-1-yl)-phenyl]-(4-phenyl-4,5,6,7-tetrahydro-benzothiazol-2-yl)-amine
CID 57392070
N-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 57402550
1-N,1-N-diethyl-4-methyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine
CID 58910631
4-N,4-N-diethyl-1-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine
CID 58910757
1-N-[4-[4-(4-bromoimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 58910937
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-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
CID 127025655
2-benzyl-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
CID 127028395

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine (CID 127028409) is 2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine is Cc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)cc4)nc2N3)cn1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine?
The InChIKey is MWURKMXQKGEUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4S/c1-14-12-27(13-24-14)18-7-8-19-16(11-18)4-9-20-22(25-19)26-21(28-20)10-15-2-5-17(23)6-3-15/h2-3,5-8,11-13,25H,4,9-10H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine?
2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine has a molecular weight of 390.49 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine is sourced from PubChem (CID 127028409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).