cyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone

C18H20FN3OS — CID 133499169

IUPACcyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C18H20FN3OS/c19-15-6-4-13(5-7-15)16-12-24-18(20-16)22-9-1-8-21(10-11-22)17(23)14-2-3-14/h4-7,12,14H,1-3,8-11H2
InChIKeyOLVJXBROPFNGGM-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.40
Rot. Bonds3

About cyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 133499169) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is cyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone
PubChem CID133499169
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Namecyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C18H20FN3OS/c19-15-6-4-13(5-7-15)16-12-24-18(20-16)22-9-1-8-21(10-11-22)17(23)14-2-3-14/h4-7,12,14H,1-3,8-11H2
InChIKeyOLVJXBROPFNGGM-UHFFFAOYSA-N
XLogP3.40
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 1438379
(3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone
CID 133371062
1-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133371083
1-[4-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 90601680
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
CID 122058968
(2R)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
CID 120965088
[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 20906770
N-(2-fluorophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 1438372
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 133371229
4-(2-piperidin-1-yl-1,3-thiazol-4-yl)benzoic acid
CID 58256899
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 133371960
[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 25268514

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone (CID 133499169) is cyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone is O=C(C1CC1)N1CCCN(c2nc(-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of cyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is OLVJXBROPFNGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS/c19-15-6-4-13(5-7-15)16-12-24-18(20-16)22-9-1-8-21(10-11-22)17(23)14-2-3-14/h4-7,12,14H,1-3,8-11H2.
What are the key properties of cyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 345.44 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133499169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).