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

C18H26N2O3S — CID 118738631

IUPAC1-(2,2-dimethylpropyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
SMILESCSc1ccc(C(=O)N2CC(=O)N(CC(C)(C)C)CC(O)C2)cc1
InChIInChI=1S/C18H26N2O3S/c1-18(2,3)12-20-10-14(21)9-19(11-16(20)22)17(23)13-5-7-15(24-4)8-6-13/h5-8,14,21H,9-12H2,1-4H3
InChIKeyFIAGSXLDASBQPP-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.10
Rot. Bonds3

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

1-(2,2-dimethylpropyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one (PubChem CID 118738631) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
PubChem CID118738631
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name1-(2,2-dimethylpropyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
SMILESCSc1ccc(C(=O)N2CC(=O)N(CC(C)(C)C)CC(O)C2)cc1
InChIInChI=1S/C18H26N2O3S/c1-18(2,3)12-20-10-14(21)9-19(11-16(20)22)17(23)13-5-7-15(24-4)8-6-13/h5-8,14,21H,9-12H2,1-4H3
InChIKeyFIAGSXLDASBQPP-UHFFFAOYSA-N
XLogP2.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(Difluoromethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]acetamide
CID 48172527
[4-(2-Hydroxypropyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 53623047
4-Benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one
CID 118738453
4-Benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one
CID 118738454
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-(Cyclopropylmethyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
CID 118738641
6-Hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one
CID 118738643
1-Ethyl-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
CID 118738645

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one (CID 118738631) is 1-(2,2-dimethylpropyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one is CSc1ccc(C(=O)N2CC(=O)N(CC(C)(C)C)CC(O)C2)cc1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The InChIKey is FIAGSXLDASBQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-18(2,3)12-20-10-14(21)9-19(11-16(20)22)17(23)13-5-7-15(24-4)8-6-13/h5-8,14,21H,9-12H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
1-(2,2-dimethylpropyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one has a molecular weight of 350.48 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 118738631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).