[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

C21H21FN4OS — CID 46122540

IUPAC[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C21H21FN4OS/c22-18-10-5-4-9-17(18)20(27)25-11-6-12-26(14-13-25)21-23-19(24-28-21)15-16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2
InChIKeySXCMBRWNBLAJKQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.62
Rot. Bonds4

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

[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (PubChem CID 46122540) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
PubChem CID46122540
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C21H21FN4OS/c22-18-10-5-4-9-17(18)20(27)25-11-6-12-26(14-13-25)21-23-19(24-28-21)15-16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2
InChIKeySXCMBRWNBLAJKQ-UHFFFAOYSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (CID 46122540) is [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1.
What is the InChIKey of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is SXCMBRWNBLAJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c22-18-10-5-4-9-17(18)20(27)25-11-6-12-26(14-13-25)21-23-19(24-28-21)15-16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2.
What are the key properties of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 396.49 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 46122540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).