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

C25H29N3O2S — CID 142566843

IUPAC1-methyl-4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCNCCC(Oc1cccc(CN2CCN(C)c3ccccc3C2=O)c1)c1cccs1
InChIInChI=1S/C25H29N3O2S/c1-26-13-12-23(24-11-6-16-31-24)30-20-8-5-7-19(17-20)18-28-15-14-27(2)22-10-4-3-9-21(22)25(28)29/h3-11,16-17,23,26H,12-15,18H2,1-2H3
InChIKeyTYYGFDIRRXPUKJ-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.57
Rot. Bonds8

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

1-methyl-4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 142566843) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-methyl-4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name1-methyl-4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one
PubChem CID142566843
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name1-methyl-4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCNCCC(Oc1cccc(CN2CCN(C)c3ccccc3C2=O)c1)c1cccs1
InChIInChI=1S/C25H29N3O2S/c1-26-13-12-23(24-11-6-16-31-24)30-20-8-5-7-19(17-20)18-28-15-14-27(2)22-10-4-3-9-21(22)25(28)29/h3-11,16-17,23,26H,12-15,18H2,1-2H3
InChIKeyTYYGFDIRRXPUKJ-UHFFFAOYSA-N
XLogP4.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

9-methoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512389
3-Butoxy-N-(4-methoxyphenyl)-N-[(thiophen-2-YL)methyl]benzamide
CID 16015934
N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 71659909
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-methylthiophene-2-carboxamide
CID 946539
N-{2-[(2-methoxyanilino)carbonyl]phenyl}-2-thiophenecarboxamide
CID 1116978
1-benzyl-9-methoxy-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512386
1-Methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one
CID 142566984
(3S)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512573
(3R)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512574
3-Methoxy-N-{4-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-phenyl}-benzamide
CID 1088841
Thiophene-2-carboxylic acid (2-hydroxy-ethyl)-(6-methoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-amide
CID 1459022
N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215892

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one?
The IUPAC name of 1-methyl-4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one (CID 142566843) is 1-methyl-4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-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]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 1-methyl-4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one is CNCCC(Oc1cccc(CN2CCN(C)c3ccccc3C2=O)c1)c1cccs1.
What is the InChIKey of 1-methyl-4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one?
The InChIKey is TYYGFDIRRXPUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-26-13-12-23(24-11-6-16-31-24)30-20-8-5-7-19(17-20)18-28-15-14-27(2)22-10-4-3-9-21(22)25(28)29/h3-11,16-17,23,26H,12-15,18H2,1-2H3.
What are the key properties of 1-methyl-4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one?
1-methyl-4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 435.59 g/mol, XLogP of 4.57, 8 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]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 142566843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).