[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone

C23H20FN3O2S — CID 87042187

IUPAC[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H20FN3O2S/c24-16-6-8-17(9-7-16)26-12-3-13-27(15-14-26)23(28)20-11-10-19(29-20)22-25-18-4-1-2-5-21(18)30-22/h1-2,4-11H,3,12-15H2
InChIKeyDZVPOVSAANMVAB-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.05
Rot. Bonds3

About [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone

[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 87042187) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
PubChem CID87042187
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H20FN3O2S/c24-16-6-8-17(9-7-16)26-12-3-13-27(15-14-26)23(28)20-11-10-19(29-20)22-25-18-4-1-2-5-21(18)30-22/h1-2,4-11H,3,12-15H2
InChIKeyDZVPOVSAANMVAB-UHFFFAOYSA-N
XLogP5.05
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(1,3-benzothiazol-2-yl)furan-2-yl]-(4-propylpiperazin-1-yl)methanone
CID 4803580
[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 46592388
1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78853222
[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 112789748
[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541500
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride
CID 120815551
5-(1,3-benzothiazol-2-yl)-N,N-dimethylfuran-2-carboxamide
CID 47110700
1-benzofuran-2-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2575317
5-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylpiperidin-1-yl)furan-2-carboxamide
CID 4877165
5-(1,3-benzothiazol-2-yl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]furan-2-carboxamide
CID 46476694
5-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)furan-2-carboxamide
CID 55501236
5-(1,3-benzothiazol-2-yl)-N-(piperidin-3-ylmethyl)furan-2-carboxamide
CID 119463481

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (CID 87042187) is [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DZVPOVSAANMVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c24-16-6-8-17(9-7-16)26-12-3-13-27(15-14-26)23(28)20-11-10-19(29-20)22-25-18-4-1-2-5-21(18)30-22/h1-2,4-11H,3,12-15H2.
What are the key properties of [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 421.50 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 87042187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).