4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile

C26H28N6OS — CID 11719797

IUPAC4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC5)CC4)cc3)nc2N)cc1
InChIInChI=1S/C26H28N6OS/c27-17-18-3-5-19(6-4-18)23(33)24-25(28)30-26(34-24)29-20-7-9-21(10-8-20)32-15-11-22(12-16-32)31-13-1-2-14-31/h3-10,22H,1-2,11-16,28H2,(H,29,30)
InChIKeyLSIRUJUPMHDPGL-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.64
Rot. Bonds6

About 4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile

4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile (PubChem CID 11719797) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is 4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile
PubChem CID11719797
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC5)CC4)cc3)nc2N)cc1
InChIInChI=1S/C26H28N6OS/c27-17-18-3-5-19(6-4-18)23(33)24-25(28)30-26(34-24)29-20-7-9-21(10-8-20)32-15-11-22(12-16-32)31-13-1-2-14-31/h3-10,22H,1-2,11-16,28H2,(H,29,30)
InChIKeyLSIRUJUPMHDPGL-UHFFFAOYSA-N
XLogP4.64
TPSA98.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The IUPAC name of 4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile (CID 11719797) is 4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile is N#Cc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC5)CC4)cc3)nc2N)cc1.
What is the InChIKey of 4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The InChIKey is LSIRUJUPMHDPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS/c27-17-18-3-5-19(6-4-18)23(33)24-25(28)30-26(34-24)29-20-7-9-21(10-8-20)32-15-11-22(12-16-32)31-13-1-2-14-31/h3-10,22H,1-2,11-16,28H2,(H,29,30).
What are the key properties of 4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile has a molecular weight of 472.62 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile is sourced from PubChem (CID 11719797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).