(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone

C21H23FN4O2S — CID 78903406

IUPAC(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3cc(F)cc4[nH]c(=S)[nH]c34)CC2)cc1
InChIInChI=1S/C21H23FN4O2S/c1-28-16-5-3-14(4-6-16)13-25-7-2-8-26(10-9-25)20(27)17-11-15(22)12-18-19(17)24-21(29)23-18/h3-6,11-12H,2,7-10,13H2,1H3,(H2,23,24,29)
InChIKeyZEGPERVYOBNNFW-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.72
Rot. Bonds4

About (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone

(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 78903406) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID78903406
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3cc(F)cc4[nH]c(=S)[nH]c34)CC2)cc1
InChIInChI=1S/C21H23FN4O2S/c1-28-16-5-3-14(4-6-16)13-25-7-2-8-26(10-9-25)20(27)17-11-15(22)12-18-19(17)24-21(29)23-18/h3-6,11-12H,2,7-10,13H2,1H3,(H2,23,24,29)
InChIKeyZEGPERVYOBNNFW-UHFFFAOYSA-N
XLogP3.72
TPSA64.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 78904546
(5-chloro-2-hydroxyphenyl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30953364
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838920
(4-chloro-1H-pyrrol-2-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810863
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17384978
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 78868617
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 38045305
(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 30469431
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 55526800

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 78903406) is (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone is COc1ccc(CN2CCCN(C(=O)c3cc(F)cc4[nH]c(=S)[nH]c34)CC2)cc1.
What is the InChIKey of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is ZEGPERVYOBNNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-28-16-5-3-14(4-6-16)13-25-7-2-8-26(10-9-25)20(27)17-11-15(22)12-18-19(17)24-21(29)23-18/h3-6,11-12H,2,7-10,13H2,1H3,(H2,23,24,29).
What are the key properties of (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 414.51 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78903406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).