4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile

C25H26N4O3S2 — CID 166751200

IUPAC4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile
SMILESN#CCCCN1C(=O)c2cccc3c(NCC4CCCCN4S(=O)(=O)c4cccs4)ccc1c23
InChIInChI=1S/C25H26N4O3S2/c26-13-2-4-14-28-22-12-11-21(19-8-5-9-20(24(19)22)25(28)30)27-17-18-7-1-3-15-29(18)34(31,32)23-10-6-16-33-23/h5-6,8-12,16,18,27H,1-4,7,14-15,17H2
InChIKeyFQSUWTNQMHJPFR-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.82
Rot. Bonds8

About 4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile

4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile (PubChem CID 166751200) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile
PubChem CID166751200
Molecular FormulaC25H26N4O3S2
Molecular Weight494.64 g/mol
Exact Mass494.14
IUPAC Name4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile
SMILESN#CCCCN1C(=O)c2cccc3c(NCC4CCCCN4S(=O)(=O)c4cccs4)ccc1c23
InChIInChI=1S/C25H26N4O3S2/c26-13-2-4-14-28-22-12-11-21(19-8-5-9-20(24(19)22)25(28)30)27-17-18-7-1-3-15-29(18)34(31,32)23-10-6-16-33-23/h5-6,8-12,16,18,27H,1-4,7,14-15,17H2
InChIKeyFQSUWTNQMHJPFR-UHFFFAOYSA-N
XLogP4.82
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate
CID 166751342
N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 166751238
6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one
CID 163737884
N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]cyclopropanesulfonamide
CID 121084159
(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61408705
1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide
CID 166751261
1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166751071
1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 163706330
1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166950164
N'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222958
4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile
CID 67819482
2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane
CID 112748624

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile?
The IUPAC name of 4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile (CID 166751200) is 4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile is N#CCCCN1C(=O)c2cccc3c(NCC4CCCCN4S(=O)(=O)c4cccs4)ccc1c23.
What is the InChIKey of 4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile?
The InChIKey is FQSUWTNQMHJPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c26-13-2-4-14-28-22-12-11-21(19-8-5-9-20(24(19)22)25(28)30)27-17-18-7-1-3-15-29(18)34(31,32)23-10-6-16-33-23/h5-6,8-12,16,18,27H,1-4,7,14-15,17H2.
What are the key properties of 4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile?
4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile has a molecular weight of 494.64 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile is sourced from PubChem (CID 166751200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).