1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone

C28H27FN4OS — CID 4647316

IUPAC1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C28H27FN4OS/c29-24-14-12-21(13-15-24)20-25-30-28(35-31-25)33-17-7-16-32(18-19-33)27(34)26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-15,26H,7,16-20H2
InChIKeyYMECWVWLZURVNP-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.14
Rot. Bonds6

About 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone

1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone (PubChem CID 4647316) has the molecular formula C28H27FN4OS and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
PubChem CID4647316
Molecular FormulaC28H27FN4OS
Molecular Weight486.62 g/mol
Exact Mass486.19
IUPAC Name1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C28H27FN4OS/c29-24-14-12-21(13-15-24)20-25-30-28(35-31-25)33-17-7-16-32(18-19-33)27(34)26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-15,26H,7,16-20H2
InChIKeyYMECWVWLZURVNP-UHFFFAOYSA-N
XLogP5.14
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Fluorophenyl)[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 2809978
(2,4-Difluorophenyl)[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 2809979
2-(2-Fluorophenyl)-1-(4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl)ethanone
CID 54580237
[4-[3-[(4-Fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone
CID 4320497
2-(4-fluorophenyl)-N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]acetamide
CID 4430720
[4-[3-[(4-Methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4439460
1-Adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 5033152
1-(4-Benzylpiperidin-1-yl)-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone
CID 5134364
[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6149641
1-[4-[3-[(4-Fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 8090426
(2R)-N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 45940707
[4-(3-Benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 46122540

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone (CID 4647316) is 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone is O=C(C(c1ccccc1)c1ccccc1)N1CCCN(c2nc(Cc3ccc(F)cc3)ns2)CC1.
What is the InChIKey of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone?
The InChIKey is YMECWVWLZURVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4OS/c29-24-14-12-21(13-15-24)20-25-30-28(35-31-25)33-17-7-16-32(18-19-33)27(34)26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-15,26H,7,16-20H2.
What are the key properties of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone?
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone has a molecular weight of 486.62 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 4647316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).