2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile

C26H34N4O3S2 — CID 20800741

IUPAC2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile
SMILES[C-]#[N+]c1csc(C(C#N)(CCCN2CCN(CCOc3ccc(S(C)(=O)=O)cc3)CC2)C(C)C)c1
InChIInChI=1S/C26H34N4O3S2/c1-21(2)26(20-27,25-18-22(28-3)19-34-25)10-5-11-29-12-14-30(15-13-29)16-17-33-23-6-8-24(9-7-23)35(4,31)32/h6-9,18-19,21H,5,10-17H2,1-2,4H3
InChIKeyPUGQGQOZMRDSCG-UHFFFAOYSA-N
MW514.72 g/mol
LogP4.60
Rot. Bonds11

About 2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile

2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile (PubChem CID 20800741) has the molecular formula C26H34N4O3S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is 2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile
PubChem CID20800741
Molecular FormulaC26H34N4O3S2
Molecular Weight514.72 g/mol
Exact Mass514.21
IUPAC Name2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile
SMILES[C-]#[N+]c1csc(C(C#N)(CCCN2CCN(CCOc3ccc(S(C)(=O)=O)cc3)CC2)C(C)C)c1
InChIInChI=1S/C26H34N4O3S2/c1-21(2)26(20-27,25-18-22(28-3)19-34-25)10-5-11-29-12-14-30(15-13-29)16-17-33-23-6-8-24(9-7-23)35(4,31)32/h6-9,18-19,21H,5,10-17H2,1-2,4H3
InChIKeyPUGQGQOZMRDSCG-UHFFFAOYSA-N
XLogP4.60
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.72
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile 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

5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
CID 69381220
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile
CID 22718338
5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile
CID 22393831
5-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile
CID 22393592
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride
CID 22718242
4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile
CID 71169793
CID 163654273
CID 163654273
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile
CID 87888010
5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile
CID 10276667
2-(4-methoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile
CID 134112534
5-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile
CID 20800861
2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile
CID 106804660

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile (CID 20800741) is 2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile is [C-]#[N+]c1csc(C(C#N)(CCCN2CCN(CCOc3ccc(S(C)(=O)=O)cc3)CC2)C(C)C)c1.
What is the InChIKey of 2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile?
The InChIKey is PUGQGQOZMRDSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S2/c1-21(2)26(20-27,25-18-22(28-3)19-34-25)10-5-11-29-12-14-30(15-13-29)16-17-33-23-6-8-24(9-7-23)35(4,31)32/h6-9,18-19,21H,5,10-17H2,1-2,4H3.
What are the key properties of 2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile?
2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile has a molecular weight of 514.72 g/mol, XLogP of 4.60, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 20800741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).