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

C16H22N2O4S — CID 118738608

IUPAC6-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
SMILESCOCCN1CC(O)CN(C(=O)c2ccc(SC)cc2)CC1=O
InChIInChI=1S/C16H22N2O4S/c1-22-8-7-17-9-13(19)10-18(11-15(17)20)16(21)12-3-5-14(23-2)6-4-12/h3-6,13,19H,7-11H2,1-2H3
InChIKeyYRTOCRNGRVKVTO-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.70
Rot. Bonds5

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

6-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one (PubChem CID 118738608) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 6-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
PubChem CID118738608
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name6-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
SMILESCOCCN1CC(O)CN(C(=O)c2ccc(SC)cc2)CC1=O
InChIInChI=1S/C16H22N2O4S/c1-22-8-7-17-9-13(19)10-18(11-15(17)20)16(21)12-3-5-14(23-2)6-4-12/h3-6,13,19H,7-11H2,1-2H3
InChIKeyYRTOCRNGRVKVTO-UHFFFAOYSA-N
XLogP0.70
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 6-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one (CID 118738608) is 6-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one is COCCN1CC(O)CN(C(=O)c2ccc(SC)cc2)CC1=O.
What is the InChIKey of 6-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The InChIKey is YRTOCRNGRVKVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-22-8-7-17-9-13(19)10-18(11-15(17)20)16(21)12-3-5-14(23-2)6-4-12/h3-6,13,19H,7-11H2,1-2H3.
What are the key properties of 6-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
6-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one has a molecular weight of 338.43 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 118738608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).