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

C21H19F2N3OS — CID 133371062

IUPAC(3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C21H19F2N3OS/c22-17-7-5-15(6-8-17)19-14-28-21(24-19)26-10-2-9-25(11-12-26)20(27)16-3-1-4-18(23)13-16/h1,3-8,13-14H,2,9-12H2
InChIKeyWPQUNSBFUCGKJF-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.44
Rot. Bonds3

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

(3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 133371062) has the molecular formula C21H19F2N3OS and a molecular weight of 399.47 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone
PubChem CID133371062
Molecular FormulaC21H19F2N3OS
Molecular Weight399.47 g/mol
Exact Mass399.12
IUPAC Name(3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C21H19F2N3OS/c22-17-7-5-15(6-8-17)19-14-28-21(24-19)26-10-2-9-25(11-12-26)20(27)16-3-1-4-18(23)13-16/h1,3-8,13-14H,2,9-12H2
InChIKeyWPQUNSBFUCGKJF-UHFFFAOYSA-N
XLogP4.44
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 133371022
(3,4-difluorophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 1447469
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
1-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133371083
(3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 1447393
cyclohexyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 1438379
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539120
(3-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3896107
4-(3-fluorobenzoyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 25095820
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
N-(2-fluorophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 1438372
3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid
CID 79156493

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone (CID 133371062) is (3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone is O=C(c1cccc(F)c1)N1CCCN(c2nc(-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of (3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is WPQUNSBFUCGKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3OS/c22-17-7-5-15(6-8-17)19-14-28-21(24-19)26-10-2-9-25(11-12-26)20(27)16-3-1-4-18(23)13-16/h1,3-8,13-14H,2,9-12H2.
What are the key properties of (3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone?
(3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 399.47 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133371062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).