N-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide

C25H31N7O2S — CID 10206841

IUPACN-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide
SMILESCCN(CC)CC#CCONC(=O)c1cc(-c2sc(-c3cccnc3)nc2N2CCCCC2)[nH]n1
InChIInChI=1S/C25H31N7O2S/c1-3-31(4-2)13-8-9-16-34-30-24(33)21-17-20(28-29-21)22-23(32-14-6-5-7-15-32)27-25(35-22)19-11-10-12-26-18-19/h10-12,17-18H,3-7,13-16H2,1-2H3,(H,28,29)(H,30,33)
InChIKeyGLSDFWJZHHRPKW-UHFFFAOYSA-N
MW493.64 g/mol
LogP3.59
Rot. Bonds9

About N-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide

N-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide (PubChem CID 10206841) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is N-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide
PubChem CID10206841
Molecular FormulaC25H31N7O2S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC NameN-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide
SMILESCCN(CC)CC#CCONC(=O)c1cc(-c2sc(-c3cccnc3)nc2N2CCCCC2)[nH]n1
InChIInChI=1S/C25H31N7O2S/c1-3-31(4-2)13-8-9-16-34-30-24(33)21-17-20(28-29-21)22-23(32-14-6-5-7-15-32)27-25(35-22)19-11-10-12-26-18-19/h10-12,17-18H,3-7,13-16H2,1-2H3,(H,28,29)(H,30,33)
InChIKeyGLSDFWJZHHRPKW-UHFFFAOYSA-N
XLogP3.59
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-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-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide (CID 10206841) is N-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide is CCN(CC)CC#CCONC(=O)c1cc(-c2sc(-c3cccnc3)nc2N2CCCCC2)[nH]n1.
What is the InChIKey of N-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is GLSDFWJZHHRPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-3-31(4-2)13-8-9-16-34-30-24(33)21-17-20(28-29-21)22-23(32-14-6-5-7-15-32)27-25(35-22)19-11-10-12-26-18-19/h10-12,17-18H,3-7,13-16H2,1-2H3,(H,28,29)(H,30,33).
What are the key properties of N-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide?
N-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 493.64 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)but-2-ynoxy]-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 10206841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).