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

C17H22N2O3S — CID 118738641

IUPAC1-(cyclopropylmethyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
SMILESCSc1ccc(C(=O)N2CC(=O)N(CC3CC3)CC(O)C2)cc1
InChIInChI=1S/C17H22N2O3S/c1-23-15-6-4-13(5-7-15)17(22)19-10-14(20)9-18(16(21)11-19)8-12-2-3-12/h4-7,12,14,20H,2-3,8-11H2,1H3
InChIKeyJMMLMFMJGYVXTP-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.46
Rot. Bonds4

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

1-(cyclopropylmethyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one (PubChem CID 118738641) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
PubChem CID118738641
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name1-(cyclopropylmethyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
SMILESCSc1ccc(C(=O)N2CC(=O)N(CC3CC3)CC(O)C2)cc1
InChIInChI=1S/C17H22N2O3S/c1-23-15-6-4-13(5-7-15)17(22)19-10-14(20)9-18(16(21)11-19)8-12-2-3-12/h4-7,12,14,20H,2-3,8-11H2,1H3
InChIKeyJMMLMFMJGYVXTP-UHFFFAOYSA-N
XLogP1.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2,2-Dimethylpropyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
CID 118738631
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
1-[(3-Fluorophenyl)methyl]-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
CID 134786300
1-Acetyl-4-[2-(methylthio)benzoyl]-1,4-diazepan-6-ol
CID 70771957

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one (CID 118738641) is 1-(cyclopropylmethyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one is CSc1ccc(C(=O)N2CC(=O)N(CC3CC3)CC(O)C2)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The InChIKey is JMMLMFMJGYVXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-23-15-6-4-13(5-7-15)17(22)19-10-14(20)9-18(16(21)11-19)8-12-2-3-12/h4-7,12,14,20H,2-3,8-11H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
1-(cyclopropylmethyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one has a molecular weight of 334.44 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-6-hydroxy-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 118738641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).