1-methyl-4-[3-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1,4-diazepan-5-one

C20H27N3O2S — CID 142567007

IUPAC1-methyl-4-[3-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1,4-diazepan-5-one
SMILESCNCC[C@@H](Oc1cccc(N2CCN(C)CCC2=O)c1)c1cccs1
InChIInChI=1S/C20H27N3O2S/c1-21-10-8-18(19-7-4-14-26-19)25-17-6-3-5-16(15-17)23-13-12-22(2)11-9-20(23)24/h3-7,14-15,18,21H,8-13H2,1-2H3/t18-/m1/s1
InChIKeySOZQYEAKFLBWCU-GOSISDBHSA-N
MW373.52 g/mol
LogP3.15
Rot. Bonds7

About 1-methyl-4-[3-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1,4-diazepan-5-one

1-methyl-4-[3-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1,4-diazepan-5-one (PubChem CID 142567007) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-methyl-4-[3-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1,4-diazepan-5-one
PubChem CID142567007
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name1-methyl-4-[3-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1,4-diazepan-5-one
SMILESCNCC[C@@H](Oc1cccc(N2CCN(C)CCC2=O)c1)c1cccs1
InChIInChI=1S/C20H27N3O2S/c1-21-10-8-18(19-7-4-14-26-19)25-17-6-3-5-16(15-17)23-13-12-22(2)11-9-20(23)24/h3-7,14-15,18,21H,8-13H2,1-2H3/t18-/m1/s1
InChIKeySOZQYEAKFLBWCU-GOSISDBHSA-N
XLogP3.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1,4-diazepan-5-one?
The IUPAC name of 1-methyl-4-[3-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1,4-diazepan-5-one (CID 142567007) is 1-methyl-4-[3-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-methyl-4-[3-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-methyl-4-[3-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1,4-diazepan-5-one is CNCC[C@@H](Oc1cccc(N2CCN(C)CCC2=O)c1)c1cccs1.
What is the InChIKey of 1-methyl-4-[3-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1,4-diazepan-5-one?
The InChIKey is SOZQYEAKFLBWCU-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-21-10-8-18(19-7-4-14-26-19)25-17-6-3-5-16(15-17)23-13-12-22(2)11-9-20(23)24/h3-7,14-15,18,21H,8-13H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-methyl-4-[3-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1,4-diazepan-5-one?
1-methyl-4-[3-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1,4-diazepan-5-one has a molecular weight of 373.52 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 142567007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).