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

C20H20FN3O2S — CID 134001270

IUPAC(4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(Cc2csc(-c3ccco3)n2)CC1
InChIInChI=1S/C20H20FN3O2S/c21-16-6-4-15(5-7-16)20(25)24-9-2-8-23(10-11-24)13-17-14-27-19(22-17)18-3-1-12-26-18/h1,3-7,12,14H,2,8-11,13H2
InChIKeyJHLKSOHAZGLEQE-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.89
Rot. Bonds4

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

(4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 134001270) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone
PubChem CID134001270
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name(4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(Cc2csc(-c3ccco3)n2)CC1
InChIInChI=1S/C20H20FN3O2S/c21-16-6-4-15(5-7-16)20(25)24-9-2-8-23(10-11-24)13-17-14-27-19(22-17)18-3-1-12-26-18/h1,3-7,12,14H,2,8-11,13H2
InChIKeyJHLKSOHAZGLEQE-UHFFFAOYSA-N
XLogP3.89
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(furan-2-yl)phenyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 90653085
[2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 166256369
2-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetic acid
CID 43521719
2-(4-fluorophenyl)-1-[4-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]ethanone
CID 46441757
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 38987881
(4-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110423049
(4-fluorophenyl)-[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone
CID 36875761
[4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 90649735
(3S)-1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperidin-3-ol
CID 32611074
N-[3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide
CID 37115839
3-[[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 134033856
2-(furan-2-yl)-4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole
CID 134033819

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone (CID 134001270) is (4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCCN(Cc2csc(-c3ccco3)n2)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is JHLKSOHAZGLEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c21-16-6-4-15(5-7-16)20(25)24-9-2-8-23(10-11-24)13-17-14-27-19(22-17)18-3-1-12-26-18/h1,3-7,12,14H,2,8-11,13H2.
What are the key properties of (4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone?
(4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 385.46 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134001270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).