(4-ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

C17H21FN4OS — CID 51076086

IUPAC(4-ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCc1nnsc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H21FN4OS/c1-2-15-16(24-20-19-15)17(23)22-9-3-8-21(10-11-22)12-13-4-6-14(18)7-5-13/h4-7H,2-3,8-12H2,1H3
InChIKeyWUIBEECNLGZWSG-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.59
Rot. Bonds4

About (4-ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

(4-ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 51076086) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is (4-ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID51076086
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name(4-ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCc1nnsc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H21FN4OS/c1-2-15-16(24-20-19-15)17(23)22-9-3-8-21(10-11-22)12-13-4-6-14(18)7-5-13/h4-7H,2-3,8-12H2,1H3
InChIKeyWUIBEECNLGZWSG-UHFFFAOYSA-N
XLogP2.59
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 51076086) is (4-ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is CCc1nnsc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of (4-ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is WUIBEECNLGZWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-2-15-16(24-20-19-15)17(23)22-9-3-8-21(10-11-22)12-13-4-6-14(18)7-5-13/h4-7H,2-3,8-12H2,1H3.
What are the key properties of (4-ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
(4-ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 348.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 51076086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).