1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide

C29H29N3O5S2 — CID 166751261

IUPAC1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide
SMILESCOCCCN1C(=O)c2cccc3c(NC(=O)C4CCN(S(=O)(=O)c5csc6ccccc56)CC4)ccc1c23
InChIInChI=1S/C29H29N3O5S2/c1-37-17-5-14-32-24-11-10-23(20-7-4-8-22(27(20)24)29(32)34)30-28(33)19-12-15-31(16-13-19)39(35,36)26-18-38-25-9-3-2-6-21(25)26/h2-4,6-11,18-19H,5,12-17H2,1H3,(H,30,33)
InChIKeyIGNYQJFBPWCAAN-UHFFFAOYSA-N
MW563.70 g/mol
LogP5.09
Rot. Bonds8

About 1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide

1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide (PubChem CID 166751261) has the molecular formula C29H29N3O5S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide
PubChem CID166751261
Molecular FormulaC29H29N3O5S2
Molecular Weight563.70 g/mol
Exact Mass563.15
IUPAC Name1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide
SMILESCOCCCN1C(=O)c2cccc3c(NC(=O)C4CCN(S(=O)(=O)c5csc6ccccc56)CC4)ccc1c23
InChIInChI=1S/C29H29N3O5S2/c1-37-17-5-14-32-24-11-10-23(20-7-4-8-22(27(20)24)29(32)34)30-28(33)19-12-15-31(16-13-19)39(35,36)26-18-38-25-9-3-2-6-21(25)26/h2-4,6-11,18-19H,5,12-17H2,1H3,(H,30,33)
InChIKeyIGNYQJFBPWCAAN-UHFFFAOYSA-N
XLogP5.09
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide 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

1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide
CID 166950150
N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 162699196
1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166751071
6-[2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;1-(3-methoxypropyl)-6-[2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one
CID 163943274
1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166950164
1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 163706330
N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863418
methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate
CID 166751342
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935221
N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 166751238
6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
CID 163479201
6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
CID 163500149

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide (CID 166751261) is 1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide is COCCCN1C(=O)c2cccc3c(NC(=O)C4CCN(S(=O)(=O)c5csc6ccccc56)CC4)ccc1c23.
What is the InChIKey of 1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide?
The InChIKey is IGNYQJFBPWCAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S2/c1-37-17-5-14-32-24-11-10-23(20-7-4-8-22(27(20)24)29(32)34)30-28(33)19-12-15-31(16-13-19)39(35,36)26-18-38-25-9-3-2-6-21(25)26/h2-4,6-11,18-19H,5,12-17H2,1H3,(H,30,33).
What are the key properties of 1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide?
1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide has a molecular weight of 563.70 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 166751261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).