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

C15H20N2O3S — CID 118738645

IUPAC1-ethyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
SMILESCCN1CC(O)CN(C(=O)c2ccc(SC)cc2)CC1=O
InChIInChI=1S/C15H20N2O3S/c1-3-16-8-12(18)9-17(10-14(16)19)15(20)11-4-6-13(21-2)7-5-11/h4-7,12,18H,3,8-10H2,1-2H3
InChIKeyUWJCJBROJISDGT-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.07
Rot. Bonds3

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

1-ethyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one (PubChem CID 118738645) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-ethyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-ethyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
PubChem CID118738645
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-ethyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
SMILESCCN1CC(O)CN(C(=O)c2ccc(SC)cc2)CC1=O
InChIInChI=1S/C15H20N2O3S/c1-3-16-8-12(18)9-17(10-14(16)19)15(20)11-4-6-13(21-2)7-5-11/h4-7,12,18H,3,8-10H2,1-2H3
InChIKeyUWJCJBROJISDGT-UHFFFAOYSA-N
XLogP1.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 1-ethyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one (CID 118738645) is 1-ethyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-ethyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-ethyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one is CCN1CC(O)CN(C(=O)c2ccc(SC)cc2)CC1=O.
What is the InChIKey of 1-ethyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The InChIKey is UWJCJBROJISDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-16-8-12(18)9-17(10-14(16)19)15(20)11-4-6-13(21-2)7-5-11/h4-7,12,18H,3,8-10H2,1-2H3.
What are the key properties of 1-ethyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
1-ethyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one has a molecular weight of 308.40 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 118738645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).