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

C22H31N3O2S — CID 142566881

IUPAC4-[3-[(1R)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-1-propan-2-yl-1,4-diazepan-5-one
SMILESCNCC[C@@H](Oc1cccc(N2CCN(C(C)C)CCC2=O)c1)c1ccsc1
InChIInChI=1S/C22H31N3O2S/c1-17(2)24-11-8-22(26)25(13-12-24)19-5-4-6-20(15-19)27-21(7-10-23-3)18-9-14-28-16-18/h4-6,9,14-17,21,23H,7-8,10-13H2,1-3H3/t21-/m1/s1
InChIKeyLTMDMFAPAHPHAK-OAQYLSRUSA-N
MW401.58 g/mol
LogP3.92
Rot. Bonds8

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

4-[3-[(1R)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-1-propan-2-yl-1,4-diazepan-5-one (PubChem CID 142566881) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 4-[3-[(1R)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-1-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[3-[(1R)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-1-propan-2-yl-1,4-diazepan-5-one
PubChem CID142566881
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name4-[3-[(1R)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-1-propan-2-yl-1,4-diazepan-5-one
SMILESCNCC[C@@H](Oc1cccc(N2CCN(C(C)C)CCC2=O)c1)c1ccsc1
InChIInChI=1S/C22H31N3O2S/c1-17(2)24-11-8-22(26)25(13-12-24)19-5-4-6-20(15-19)27-21(7-10-23-3)18-9-14-28-16-18/h4-6,9,14-17,21,23H,7-8,10-13H2,1-3H3/t21-/m1/s1
InChIKeyLTMDMFAPAHPHAK-OAQYLSRUSA-N
XLogP3.92
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-1-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-[3-[(1R)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-1-propan-2-yl-1,4-diazepan-5-one (CID 142566881) is 4-[3-[(1R)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-1-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[3-[(1R)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-1-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-[3-[(1R)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-1-propan-2-yl-1,4-diazepan-5-one is CNCC[C@@H](Oc1cccc(N2CCN(C(C)C)CCC2=O)c1)c1ccsc1.
What is the InChIKey of 4-[3-[(1R)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-1-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is LTMDMFAPAHPHAK-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-17(2)24-11-8-22(26)25(13-12-24)19-5-4-6-20(15-19)27-21(7-10-23-3)18-9-14-28-16-18/h4-6,9,14-17,21,23H,7-8,10-13H2,1-3H3/t21-/m1/s1.
What are the key properties of 4-[3-[(1R)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-1-propan-2-yl-1,4-diazepan-5-one?
4-[3-[(1R)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-1-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 401.58 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1R)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-1-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 142566881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).