[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone

C16H22FN3OS — CID 119838929

IUPAC[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
SMILESO=C(C1CSCN1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FN3OS/c17-14-4-2-13(3-5-14)10-19-6-1-7-20(9-8-19)16(21)15-11-22-12-18-15/h2-5,15,18H,1,6-12H2
InChIKeyLRMSXTFYOROPNE-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.52
Rot. Bonds3

About [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone (PubChem CID 119838929) has the molecular formula C16H22FN3OS and a molecular weight of 323.44 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
PubChem CID119838929
Molecular FormulaC16H22FN3OS
Molecular Weight323.44 g/mol
Exact Mass323.15
IUPAC Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
SMILESO=C(C1CSCN1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FN3OS/c17-14-4-2-13(3-5-14)10-19-6-1-7-20(9-8-19)16(21)15-11-22-12-18-15/h2-5,15,18H,1,6-12H2
InChIKeyLRMSXTFYOROPNE-UHFFFAOYSA-N
XLogP1.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone
CID 119838880
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 60937367
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(4R)-1,3-thiazolidin-4-yl]methanone
CID 124687871
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110757203
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 60936897
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 134046835
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119838980
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 119838937
[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 54874273
(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 119399417
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 60940163
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone
CID 70769121

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone (CID 119838929) is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone is O=C(C1CSCN1)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone?
The InChIKey is LRMSXTFYOROPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3OS/c17-14-4-2-13(3-5-14)10-19-6-1-7-20(9-8-19)16(21)15-11-22-12-18-15/h2-5,15,18H,1,6-12H2.
What are the key properties of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone?
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone has a molecular weight of 323.44 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone is sourced from PubChem (CID 119838929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).