[4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone

C23H25FN2O2S2 — CID 78850061

IUPAC[4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(C2SCCCS2)cc1)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C23H25FN2O2S2/c24-20-6-2-1-5-19(20)22(28)26-12-3-11-25(13-14-26)21(27)17-7-9-18(10-8-17)23-29-15-4-16-30-23/h1-2,5-10,23H,3-4,11-16H2
InChIKeyDVHDPEFDJCFPIV-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.68
Rot. Bonds3

About [4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone

[4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 78850061) has the molecular formula C23H25FN2O2S2 and a molecular weight of 444.60 g/mol. Its IUPAC name is [4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID78850061
Molecular FormulaC23H25FN2O2S2
Molecular Weight444.60 g/mol
Exact Mass444.13
IUPAC Name[4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(C2SCCCS2)cc1)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C23H25FN2O2S2/c24-20-6-2-1-5-19(20)22(28)26-12-3-11-25(13-14-26)21(27)17-7-9-18(10-8-17)23-29-15-4-16-30-23/h1-2,5-10,23H,3-4,11-16H2
InChIKeyDVHDPEFDJCFPIV-UHFFFAOYSA-N
XLogP4.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 32758997
[4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030060
[4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119282152
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
[4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24610403
(4-bromophenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365249
N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide
CID 78850069
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 78850018
[4-(1,3-dithian-2-yl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 18230696
[3-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543479
cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804
[4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081384

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (CID 78850061) is [4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(C2SCCCS2)cc1)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of [4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DVHDPEFDJCFPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2S2/c24-20-6-2-1-5-19(20)22(28)26-12-3-11-25(13-14-26)21(27)17-7-9-18(10-8-17)23-29-15-4-16-30-23/h1-2,5-10,23H,3-4,11-16H2.
What are the key properties of [4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
[4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 444.60 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78850061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).