4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide

C24H29N3O2S — CID 112825876

IUPAC4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1SC1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C24H29N3O2S/c28-23(19-9-2-1-3-10-19)26-15-8-16-27(18-17-26)24(29)25-21-13-6-7-14-22(21)30-20-11-4-5-12-20/h1-3,6-7,9-10,13-14,20H,4-5,8,11-12,15-18H2,(H,25,29)
InChIKeyBWAJJZDJUDQVBF-UHFFFAOYSA-N
MW423.58 g/mol
LogP5.10
Rot. Bonds4

About 4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide

4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 112825876) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide
PubChem CID112825876
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1SC1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C24H29N3O2S/c28-23(19-9-2-1-3-10-19)26-15-8-16-27(18-17-26)24(29)25-21-13-6-7-14-22(21)30-20-11-4-5-12-20/h1-3,6-7,9-10,13-14,20H,4-5,8,11-12,15-18H2,(H,25,29)
InChIKeyBWAJJZDJUDQVBF-UHFFFAOYSA-N
XLogP5.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-cyclopentylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075791
1-(4-bromobenzoyl)-N-(2-cyclopentylsulfanylphenyl)piperidine-4-carboxamide
CID 32559647
N-(2-cyclopentylsulfanylphenyl)-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 32559066
1-[(2-cyclopentylsulfanylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075784
(3S)-1-N-(2-cyclopropylsulfanylphenyl)piperidine-1,3-dicarboxamide
CID 172908594
4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide
CID 112826100
(3R)-N-(2-cyclopentylsulfanylphenyl)-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 97212512
(1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98164257
N-(2-cyclopentylsulfanylphenyl)cyclobutanecarboxamide
CID 32562041
4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 112825360
4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 24948679
4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide
CID 112825618

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide (CID 112825876) is 4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccccc1SC1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is BWAJJZDJUDQVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c28-23(19-9-2-1-3-10-19)26-15-8-16-27(18-17-26)24(29)25-21-13-6-7-14-22(21)30-20-11-4-5-12-20/h1-3,6-7,9-10,13-14,20H,4-5,8,11-12,15-18H2,(H,25,29).
What are the key properties of 4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide?
4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112825876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).