4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide

C16H25FN4O3S — CID 122570069

IUPAC4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCNS(=O)(=O)CCNC(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H25FN4O3S/c1-18-25(23,24)12-7-19-16(22)21-9-2-8-20(10-11-21)13-14-3-5-15(17)6-4-14/h3-6,18H,2,7-13H2,1H3,(H,19,22)
InChIKeyUPUJQUNOOCLIRN-UHFFFAOYSA-N
MW372.47 g/mol
LogP0.59
Rot. Bonds6

About 4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide

4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 122570069) has the molecular formula C16H25FN4O3S and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID122570069
Molecular FormulaC16H25FN4O3S
Molecular Weight372.47 g/mol
Exact Mass372.16
IUPAC Name4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCNS(=O)(=O)CCNC(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H25FN4O3S/c1-18-25(23,24)12-7-19-16(22)21-9-2-8-20(10-11-21)13-14-3-5-15(17)6-4-14/h3-6,18H,2,7-13H2,1H3,(H,19,22)
InChIKeyUPUJQUNOOCLIRN-UHFFFAOYSA-N
XLogP0.59
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;molecular hydrogen
CID 143541774
4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 86882888
N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
CID 112838091
N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide
CID 86934979
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110811568
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide
CID 30673207
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
CID 112837952
4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122021703
N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108902217
1-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-N-(4-fluorophenyl)piperazine-1,4-dicarboxamide
CID 175260722
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide (CID 122570069) is 4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide is CNS(=O)(=O)CCNC(=O)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is UPUJQUNOOCLIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O3S/c1-18-25(23,24)12-7-19-16(22)21-9-2-8-20(10-11-21)13-14-3-5-15(17)6-4-14/h3-6,18H,2,7-13H2,1H3,(H,19,22).
What are the key properties of 4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide?
4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 122570069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).