(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-(4-methylsulfanylphenyl)methanone

C20H24N2O2S — CID 72863169

IUPAC(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CCN(Cc3ccccc3)CC(O)C2)cc1
InChIInChI=1S/C20H24N2O2S/c1-25-19-9-7-17(8-10-19)20(24)22-12-11-21(14-18(23)15-22)13-16-5-3-2-4-6-16/h2-10,18,23H,11-15H2,1H3
InChIKeyUXBLHDNXKFWAIG-UHFFFAOYSA-N
MW356.49 g/mol
LogP2.73
Rot. Bonds4

About (4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-(4-methylsulfanylphenyl)methanone

(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-(4-methylsulfanylphenyl)methanone (PubChem CID 72863169) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is (4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-(4-methylsulfanylphenyl)methanone
PubChem CID72863169
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CCN(Cc3ccccc3)CC(O)C2)cc1
InChIInChI=1S/C20H24N2O2S/c1-25-19-9-7-17(8-10-19)20(24)22-12-11-21(14-18(23)15-22)13-16-5-3-2-4-6-16/h2-10,18,23H,11-15H2,1H3
InChIKeyUXBLHDNXKFWAIG-UHFFFAOYSA-N
XLogP2.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-Methylsulfanylbenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 137399891
3-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]propanamide
CID 46993965
[4-(2-Hydroxypropyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 53623047
[4-(2-Hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone
CID 56779854
(3R*,4R*)-4-ethyl-1-[4-(methylthio)benzoyl]piperidine-3,4-diol
CID 70761887
1-(2-Hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
CID 118738466
6-Hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
CID 118738608
6-Hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one
CID 118738616
4-(4-Fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one
CID 118738617
1-Benzyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
CID 118738618
1-(2,2-Dimethylpropyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
CID 118738631
1-(Cyclopropylmethyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
CID 118738641

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-(4-methylsulfanylphenyl)methanone?
The IUPAC name of (4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-(4-methylsulfanylphenyl)methanone (CID 72863169) is (4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for (4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for (4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)N2CCN(Cc3ccccc3)CC(O)C2)cc1.
What is the InChIKey of (4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-(4-methylsulfanylphenyl)methanone?
The InChIKey is UXBLHDNXKFWAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-25-19-9-7-17(8-10-19)20(24)22-12-11-21(14-18(23)15-22)13-16-5-3-2-4-6-16/h2-10,18,23H,11-15H2,1H3.
What are the key properties of (4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-(4-methylsulfanylphenyl)methanone?
(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-(4-methylsulfanylphenyl)methanone has a molecular weight of 356.49 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 72863169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).