N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide

C23H26FN3OS — CID 112838091

IUPACN-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCCc1csc2ccccc12)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H26FN3OS/c24-20-8-6-18(7-9-20)16-26-12-3-13-27(15-14-26)23(28)25-11-10-19-17-29-22-5-2-1-4-21(19)22/h1-2,4-9,17H,3,10-16H2,(H,25,28)
InChIKeyCADGACNDHZRWRW-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.50
Rot. Bonds5

About N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide

N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 112838091) has the molecular formula C23H26FN3OS and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID112838091
Molecular FormulaC23H26FN3OS
Molecular Weight411.55 g/mol
Exact Mass411.18
IUPAC NameN-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCCc1csc2ccccc12)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H26FN3OS/c24-20-8-6-18(7-9-20)16-26-12-3-13-27(15-14-26)23(28)25-11-10-19-17-29-22-5-2-1-4-21(19)22/h1-2,4-9,17H,3,10-16H2,(H,25,28)
InChIKeyCADGACNDHZRWRW-UHFFFAOYSA-N
XLogP4.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 86882888
4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 167808047
4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide
CID 122570069
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 112834711
N-[2-(1-benzothiophen-3-yl)ethyl]-4-fluorobenzamide
CID 87005596
[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 33261222
N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;molecular hydrogen
CID 143541774
N-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide
CID 112838121
4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid
CID 174672061
N-[2-(1-benzothiophen-3-yl)ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 71868526
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 87000022

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide (CID 112838091) is N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide is O=C(NCCc1csc2ccccc12)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is CADGACNDHZRWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3OS/c24-20-8-6-18(7-9-20)16-26-12-3-13-27(15-14-26)23(28)25-11-10-19-17-29-22-5-2-1-4-21(19)22/h1-2,4-9,17H,3,10-16H2,(H,25,28).
What are the key properties of N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide?
N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112838091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).