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

C25H29N3O2S — CID 142566947

IUPAC[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone
SMILESCNCCC(Oc1cccc(C(=O)N2CCN(C)c3ccccc3C2)c1)c1cccs1
InChIInChI=1S/C25H29N3O2S/c1-26-13-12-23(24-11-6-16-31-24)30-21-9-5-8-19(17-21)25(29)28-15-14-27(2)22-10-4-3-7-20(22)18-28/h3-11,16-17,23,26H,12-15,18H2,1-2H3
InChIKeyGQKBTUSPJNPBAA-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.57
Rot. Bonds7

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

[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone (PubChem CID 142566947) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is [3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone.

Molecular Properties

Compound Name[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone
PubChem CID142566947
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone
SMILESCNCCC(Oc1cccc(C(=O)N2CCN(C)c3ccccc3C2)c1)c1cccs1
InChIInChI=1S/C25H29N3O2S/c1-26-13-12-23(24-11-6-16-31-24)30-21-9-5-8-19(17-21)25(29)28-15-14-27(2)22-10-4-3-7-20(22)18-28/h3-11,16-17,23,26H,12-15,18H2,1-2H3
InChIKeyGQKBTUSPJNPBAA-UHFFFAOYSA-N
XLogP4.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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 [3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-(4-(7-Methoxy-1-naphthalenyl)-1-piperazinyl)ethyl)-2-thiophenecarboxamide
CID 131907
3-Butoxy-N-(4-methoxyphenyl)-N-[(thiophen-2-YL)methyl]benzamide
CID 16015934
N-(4-Methylphenyl)-4-(propan-2-yloxy)-N-[(thiophen-2-YL)methyl]benzamide
CID 16015899
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
3-methyl-N-(4-phenylmethoxyphenyl)thiophene-2-carboxamide
CID 2469877
Flaviviruses-IN-2
CID 3378615
8-N-(2-aminoethyl)-2-N-(2-chlorophenyl)-2-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide
CID 44242777
1-Methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one
CID 142566984
3-Methoxy-N-{4-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-phenyl}-benzamide
CID 1088841
3-({4-[(Thiophen-2-ylcarbonyl)amino]phenyl}carbamoyl)phenyl acetate
CID 1253503
Thiophene-2-carboxylic acid (2-hydroxy-ethyl)-(6-methoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-amide
CID 1459022

Frequently Asked Questions

What is the IUPAC name of [3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone?
The IUPAC name of [3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone (CID 142566947) is [3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone.
What is the SMILES notation for [3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone?
The canonical SMILES for [3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone is CNCCC(Oc1cccc(C(=O)N2CCN(C)c3ccccc3C2)c1)c1cccs1.
What is the InChIKey of [3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone?
The InChIKey is GQKBTUSPJNPBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-26-13-12-23(24-11-6-16-31-24)30-21-9-5-8-19(17-21)25(29)28-15-14-27(2)22-10-4-3-7-20(22)18-28/h3-11,16-17,23,26H,12-15,18H2,1-2H3.
What are the key properties of [3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone?
[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone has a molecular weight of 435.59 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 [3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone is sourced from PubChem (CID 142566947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).