2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole

C22H25FN4OS — CID 133466301

IUPAC2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole
SMILESCOc1ccc(CN2CCCN(c3nnc(Cc4ccc(F)cc4)s3)CC2)cc1
InChIInChI=1S/C22H25FN4OS/c1-28-20-9-5-18(6-10-20)16-26-11-2-12-27(14-13-26)22-25-24-21(29-22)15-17-3-7-19(23)8-4-17/h3-10H,2,11-16H2,1H3
InChIKeyAJHTWDJELXZIFR-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.99
Rot. Bonds6

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

2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole (PubChem CID 133466301) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole
PubChem CID133466301
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole
SMILESCOc1ccc(CN2CCCN(c3nnc(Cc4ccc(F)cc4)s3)CC2)cc1
InChIInChI=1S/C22H25FN4OS/c1-28-20-9-5-18(6-10-20)16-26-11-2-12-27(14-13-26)22-25-24-21(29-22)15-17-3-7-19(23)8-4-17/h3-10H,2,11-16H2,1H3
InChIKeyAJHTWDJELXZIFR-UHFFFAOYSA-N
XLogP3.99
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133466273
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133457070
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 133465816
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylacetamide
CID 133466082
4-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 133456030
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole
CID 133456989
5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole
CID 133369822
2-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)piperazin-1-yl]-1,3,4-thiadiazole
CID 133466280
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133465792
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 133456768
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole (CID 133466301) is 2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole is COc1ccc(CN2CCCN(c3nnc(Cc4ccc(F)cc4)s3)CC2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole?
The InChIKey is AJHTWDJELXZIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-28-20-9-5-18(6-10-20)16-26-11-2-12-27(14-13-26)22-25-24-21(29-22)15-17-3-7-19(23)8-4-17/h3-10H,2,11-16H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole?
2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole has a molecular weight of 412.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 133466301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).