1-benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one

C20H22N2O3S — CID 118738618

IUPAC1-benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
SMILESCSc1ccc(C(=O)N2CC(=O)N(Cc3ccccc3)CC(O)C2)cc1
InChIInChI=1S/C20H22N2O3S/c1-26-18-9-7-16(8-10-18)20(25)22-13-17(23)12-21(19(24)14-22)11-15-5-3-2-4-6-15/h2-10,17,23H,11-14H2,1H3
InChIKeyTVFMZXVLTSTKMV-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.25
Rot. Bonds4

About 1-benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one

1-benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one (PubChem CID 118738618) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
PubChem CID118738618
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name1-benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
SMILESCSc1ccc(C(=O)N2CC(=O)N(Cc3ccccc3)CC(O)C2)cc1
InChIInChI=1S/C20H22N2O3S/c1-26-18-9-7-16(8-10-18)20(25)22-13-17(23)12-21(19(24)14-22)11-15-5-3-2-4-6-15/h2-10,17,23H,11-14H2,1H3
InChIKeyTVFMZXVLTSTKMV-UHFFFAOYSA-N
XLogP2.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 1-benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one (CID 118738618) is 1-benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one is CSc1ccc(C(=O)N2CC(=O)N(Cc3ccccc3)CC(O)C2)cc1.
What is the InChIKey of 1-benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The InChIKey is TVFMZXVLTSTKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-26-18-9-7-16(8-10-18)20(25)22-13-17(23)12-21(19(24)14-22)11-15-5-3-2-4-6-15/h2-10,17,23H,11-14H2,1H3.
What are the key properties of 1-benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
1-benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one has a molecular weight of 370.47 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 118738618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).