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

C24H27N3O2S — CID 142566984

IUPAC1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCNCCC(Oc1cccc(N2CCN(C)c3ccccc3C2=O)c1)c1cccs1
InChIInChI=1S/C24H27N3O2S/c1-25-13-12-22(23-11-6-16-30-23)29-19-8-5-7-18(17-19)27-15-14-26(2)21-10-4-3-9-20(21)24(27)28/h3-11,16-17,22,25H,12-15H2,1-2H3
InChIKeyHNBPLGZOUSBZKX-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.57
Rot. Bonds7

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

1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 142566984) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one
PubChem CID142566984
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCNCCC(Oc1cccc(N2CCN(C)c3ccccc3C2=O)c1)c1cccs1
InChIInChI=1S/C24H27N3O2S/c1-25-13-12-22(23-11-6-16-30-23)29-19-8-5-7-18(17-19)27-15-14-26(2)21-10-4-3-9-20(21)24(27)28/h3-11,16-17,22,25H,12-15H2,1-2H3
InChIKeyHNBPLGZOUSBZKX-UHFFFAOYSA-N
XLogP4.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.57
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-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one?
The IUPAC name of 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one (CID 142566984) is 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one is CNCCC(Oc1cccc(N2CCN(C)c3ccccc3C2=O)c1)c1cccs1.
What is the InChIKey of 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one?
The InChIKey is HNBPLGZOUSBZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-25-13-12-22(23-11-6-16-30-23)29-19-8-5-7-18(17-19)27-15-14-26(2)21-10-4-3-9-20(21)24(27)28/h3-11,16-17,22,25H,12-15H2,1-2H3.
What are the key properties of 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one?
1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 421.57 g/mol, XLogP of 4.57, 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-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 142566984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).