1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,4-e][1,4]diazepin-5-one

C23H26N4O2S — CID 142566986

IUPAC1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,4-e][1,4]diazepin-5-one
SMILESCNCCC(Oc1cccc(N2CCN(C)c3cnccc3C2=O)c1)c1cccs1
InChIInChI=1S/C23H26N4O2S/c1-24-10-9-21(22-7-4-14-30-22)29-18-6-3-5-17(15-18)27-13-12-26(2)20-16-25-11-8-19(20)23(27)28/h3-8,11,14-16,21,24H,9-10,12-13H2,1-2H3
InChIKeySFDCNWPOHFHZDB-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.97
Rot. Bonds7

About 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,4-e][1,4]diazepin-5-one

1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,4-e][1,4]diazepin-5-one (PubChem CID 142566986) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,4-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,4-e][1,4]diazepin-5-one
PubChem CID142566986
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,4-e][1,4]diazepin-5-one
SMILESCNCCC(Oc1cccc(N2CCN(C)c3cnccc3C2=O)c1)c1cccs1
InChIInChI=1S/C23H26N4O2S/c1-24-10-9-21(22-7-4-14-30-22)29-18-6-3-5-17(15-18)27-13-12-26(2)20-16-25-11-8-19(20)23(27)28/h3-8,11,14-16,21,24H,9-10,12-13H2,1-2H3
InChIKeySFDCNWPOHFHZDB-UHFFFAOYSA-N
XLogP3.97
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10590140, Example 219
CID 132089081
3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
CID 23093997
Cav|A2|A1&NET-IN-3
CID 132088914
US10590140, Example 215
CID 132089019
US10590140, Example 364
CID 132089053
Cav|A2|A1&NET-IN-2
CID 132089210
US10590140, Example 325
CID 132089245
US10590140, Example 358
CID 132089351
US10590140, Example 230
CID 132089498
Cav|A2|A1&NET-IN-1
CID 142566915
1,8-dimethyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 142566951
1-Methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one
CID 142566976

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,4-e][1,4]diazepin-5-one?
The IUPAC name of 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,4-e][1,4]diazepin-5-one (CID 142566986) is 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,4-e][1,4]diazepin-5-one.
What is the SMILES notation for 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,4-e][1,4]diazepin-5-one?
The canonical SMILES for 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,4-e][1,4]diazepin-5-one is CNCCC(Oc1cccc(N2CCN(C)c3cnccc3C2=O)c1)c1cccs1.
What is the InChIKey of 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,4-e][1,4]diazepin-5-one?
The InChIKey is SFDCNWPOHFHZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-24-10-9-21(22-7-4-14-30-22)29-18-6-3-5-17(15-18)27-13-12-26(2)20-16-25-11-8-19(20)23(27)28/h3-8,11,14-16,21,24H,9-10,12-13H2,1-2H3.
What are the key properties of 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,4-e][1,4]diazepin-5-one?
1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,4-e][1,4]diazepin-5-one has a molecular weight of 422.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-dihydropyrido[3,4-e][1,4]diazepin-5-one is sourced from PubChem (CID 142566986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).