1-[6-hydroxy-4-(2-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone

C15H20N2O3S — CID 70771957

IUPAC1-[6-hydroxy-4-(2-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCSc1ccccc1C(=O)N1CCN(C(C)=O)CC(O)C1
InChIInChI=1S/C15H20N2O3S/c1-11(18)16-7-8-17(10-12(19)9-16)15(20)13-5-3-4-6-14(13)21-2/h3-6,12,19H,7-10H2,1-2H3
InChIKeyKJDBQBWARXQTLQ-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.07
Rot. Bonds2

About 1-[6-hydroxy-4-(2-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone

1-[6-hydroxy-4-(2-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 70771957) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[6-hydroxy-4-(2-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-4-(2-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID70771957
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-[6-hydroxy-4-(2-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCSc1ccccc1C(=O)N1CCN(C(C)=O)CC(O)C1
InChIInChI=1S/C15H20N2O3S/c1-11(18)16-7-8-17(10-12(19)9-16)15(20)13-5-3-4-6-14(13)21-2/h3-6,12,19H,7-10H2,1-2H3
InChIKeyKJDBQBWARXQTLQ-UHFFFAOYSA-N
XLogP1.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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-[6-hydroxy-4-(2-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-4-(2-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 70771957) is 1-[6-hydroxy-4-(2-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-4-(2-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-4-(2-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone is CSc1ccccc1C(=O)N1CCN(C(C)=O)CC(O)C1.
What is the InChIKey of 1-[6-hydroxy-4-(2-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is KJDBQBWARXQTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-11(18)16-7-8-17(10-12(19)9-16)15(20)13-5-3-4-6-14(13)21-2/h3-6,12,19H,7-10H2,1-2H3.
What are the key properties of 1-[6-hydroxy-4-(2-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone?
1-[6-hydroxy-4-(2-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 308.40 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-4-(2-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 70771957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).