N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide

C26H27N5O2S — CID 169223282

IUPACN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(NC5CC(O)C5)c4)cc3)CC2)cs1
InChIInChI=1S/C26H27N5O2S/c1-2-25-28-24(17-34-25)29-26(33)31-12-10-30(11-13-31)22-8-6-18(7-9-22)19-4-3-5-20(14-19)27-21-15-23(32)16-21/h1,3-9,14,17,21,23,27,32H,10-13,15-16H2,(H,29,33)
InChIKeyQDSUOEGPFQJXEA-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.08
Rot. Bonds5

About N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide

N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide (PubChem CID 169223282) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide
PubChem CID169223282
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(NC5CC(O)C5)c4)cc3)CC2)cs1
InChIInChI=1S/C26H27N5O2S/c1-2-25-28-24(17-34-25)29-26(33)31-12-10-30(11-13-31)22-8-6-18(7-9-22)19-4-3-5-20(14-19)27-21-15-23(32)16-21/h1,3-9,14,17,21,23,27,32H,10-13,15-16H2,(H,29,33)
InChIKeyQDSUOEGPFQJXEA-UHFFFAOYSA-N
XLogP4.08
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide 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 N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide (CID 169223282) is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(NC5CC(O)C5)c4)cc3)CC2)cs1.
What is the InChIKey of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide?
The InChIKey is QDSUOEGPFQJXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-2-25-28-24(17-34-25)29-26(33)31-12-10-30(11-13-31)22-8-6-18(7-9-22)19-4-3-5-20(14-19)27-21-15-23(32)16-21/h1,3-9,14,17,21,23,27,32H,10-13,15-16H2,(H,29,33).
What are the key properties of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide?
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3-hydroxycyclobutyl)amino]phenyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 169223282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).