2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-7-thiophen-2-yl-4,5-dihydro-3H-2-benzazepin-1-one

C29H35N3O2S — CID 54581964

IUPAC2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-7-thiophen-2-yl-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCOc1ccccc1N1CCN(CCCCN2CCCc3cc(-c4cccs4)ccc3C2=O)CC1
InChIInChI=1S/C29H35N3O2S/c1-34-27-10-3-2-9-26(27)31-19-17-30(18-20-31)14-4-5-15-32-16-6-8-23-22-24(28-11-7-21-35-28)12-13-25(23)29(32)33/h2-3,7,9-13,21-22H,4-6,8,14-20H2,1H3
InChIKeyOXVZLPIGSCONSD-UHFFFAOYSA-N
MW489.69 g/mol
LogP5.41
Rot. Bonds8

About 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-7-thiophen-2-yl-4,5-dihydro-3H-2-benzazepin-1-one

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-7-thiophen-2-yl-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 54581964) has the molecular formula C29H35N3O2S and a molecular weight of 489.69 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-7-thiophen-2-yl-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-7-thiophen-2-yl-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID54581964
Molecular FormulaC29H35N3O2S
Molecular Weight489.69 g/mol
Exact Mass489.24
IUPAC Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-7-thiophen-2-yl-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCOc1ccccc1N1CCN(CCCCN2CCCc3cc(-c4cccs4)ccc3C2=O)CC1
InChIInChI=1S/C29H35N3O2S/c1-34-27-10-3-2-9-26(27)31-19-17-30(18-20-31)14-4-5-15-32-16-6-8-23-22-24(28-11-7-21-35-28)12-13-25(23)29(32)33/h2-3,7,9-13,21-22H,4-6,8,14-20H2,1H3
InChIKeyOXVZLPIGSCONSD-UHFFFAOYSA-N
XLogP5.41
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzo[b]thiophene-2-carboxamide
CID 9888555
N-[2-[4-(4-methylpiperazin-1-yl)butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
CID 11490514
2-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-1-one
CID 25256816
5-iodo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 44393372
5-ethynyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 44419053
6-ethynyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 44419056
Azepan-1-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-3-yl]methanone;hydrochloride
CID 45262082
3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]-6-(2-thienyl)isoquinolin-1(2H)-one
CID 46893146
4-(Thiophen-3-yl)-N-(4-(4-(2-(2-fluoroethoxy)phenyl)piperazin-1-yl)butyl)benzamide oxalic acid salt
CID 51353989
N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid
CID 51355144
N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 71659909
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155560516

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-7-thiophen-2-yl-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-7-thiophen-2-yl-4,5-dihydro-3H-2-benzazepin-1-one (CID 54581964) is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-7-thiophen-2-yl-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-7-thiophen-2-yl-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-7-thiophen-2-yl-4,5-dihydro-3H-2-benzazepin-1-one is COc1ccccc1N1CCN(CCCCN2CCCc3cc(-c4cccs4)ccc3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-7-thiophen-2-yl-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is OXVZLPIGSCONSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2S/c1-34-27-10-3-2-9-26(27)31-19-17-30(18-20-31)14-4-5-15-32-16-6-8-23-22-24(28-11-7-21-35-28)12-13-25(23)29(32)33/h2-3,7,9-13,21-22H,4-6,8,14-20H2,1H3.
What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-7-thiophen-2-yl-4,5-dihydro-3H-2-benzazepin-1-one?
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-7-thiophen-2-yl-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 489.69 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-7-thiophen-2-yl-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 54581964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).