[3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone

C22H25FN4O2S — CID 23963076

IUPAC[3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1SCCN1C(=O)c1ccc(F)cc1)N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H25FN4O2S/c23-19-6-4-18(5-7-19)20(28)27-13-14-30-22(27)21(29)26-10-2-9-25(11-12-26)16-17-3-1-8-24-15-17/h1,3-8,15,22H,2,9-14,16H2
InChIKeyBXISFEIZEYISHW-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.47
Rot. Bonds4

About [3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone

[3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 23963076) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is [3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID23963076
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name[3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1SCCN1C(=O)c1ccc(F)cc1)N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H25FN4O2S/c23-19-6-4-18(5-7-19)20(28)27-13-14-30-22(27)21(29)26-10-2-9-25(11-12-26)16-17-3-1-8-24-15-17/h1,3-8,15,22H,2,9-14,16H2
InChIKeyBXISFEIZEYISHW-UHFFFAOYSA-N
XLogP2.47
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

methyl 5-[[4-[3-(4-fluorobenzoyl)-1,3-thiazolidine-2-carbonyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 5092389
(4S)-6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 97119608
(5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
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CID 112820287
(4-propan-2-ylphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 110709119
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
(4-benzylpiperazin-1-yl)-[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]methanone
CID 25297530
[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 86915311
(2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 91836246
[2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70787566
1H-pyrazol-4-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 60785975
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CID 172854728

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 23963076) is [3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(C1SCCN1C(=O)c1ccc(F)cc1)N1CCCN(Cc2cccnc2)CC1.
What is the InChIKey of [3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is BXISFEIZEYISHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c23-19-6-4-18(5-7-19)20(28)27-13-14-30-22(27)21(29)26-10-2-9-25(11-12-26)16-17-3-1-8-24-15-17/h1,3-8,15,22H,2,9-14,16H2.
What are the key properties of [3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
[3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 428.53 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorobenzoyl)-1,3-thiazolidin-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 23963076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).