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

C26H27N5OS — CID 167101435

IUPACN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CCCC5)c4)cc3)CC2)cs1
InChIInChI=1S/C26H27N5OS/c1-2-25-27-24(19-33-25)28-26(32)31-16-14-30(15-17-31)22-10-8-20(9-11-22)21-6-5-7-23(18-21)29-12-3-4-13-29/h1,5-11,18-19H,3-4,12-17H2,(H,28,32)
InChIKeyNKJMDRWGGGGEPR-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.75
Rot. Bonds4

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

N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide (PubChem CID 167101435) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide
PubChem CID167101435
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CCCC5)c4)cc3)CC2)cs1
InChIInChI=1S/C26H27N5OS/c1-2-25-27-24(19-33-25)28-26(32)31-16-14-30(15-17-31)22-10-8-20(9-11-22)21-6-5-7-23(18-21)29-12-3-4-13-29/h1,5-11,18-19H,3-4,12-17H2,(H,28,32)
InChIKeyNKJMDRWGGGGEPR-UHFFFAOYSA-N
XLogP4.75
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-pyrrolidin-1-ylphenyl)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

Related Compounds

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide
CID 134535528
US10807988, Example SC_3180
CID 130201133
1-(4-(2-(4-Fluorophenyl)propan-2-yl)thiazol-2-yl)-3-(4-(piperazin-1-yl)benzyl)urea
CID 171407616
1-[(3,5-Difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea
CID 175619586
1-(4-(2-(4-Cyclopropylphenyl)propan-2-yl)thiazol-2-yl)-3-(4-(piperazin-1-yl)benzyl)urea
CID 169221893
1-(4-(2-(4-Iodophenyl)propan-2-yl)thiazol-2-yl)-3-(4-(piperazin-1-yl)benzyl)urea
CID 171407695
1-(4-(Piperazin-1-yl)benzyl)-3-(4-(2-(p-tolyl)propan-2-yl)thiazol-2-yl)urea
CID 171407737
N-(4-(2-(4-chlorophenyl)but-3-yn-chlorophenyl)but2-yl)thiazol-2-yl)-6-(piperazin-1-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 171753834
N-[3-(4-fluorophenyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 179003171
1-(4-Methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]urea
CID 9508989
1-(3-But-1-ynyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 11610391
1-[4-[[Methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea
CID 11653331

Frequently Asked Questions

What is the IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide (CID 167101435) is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CCCC5)c4)cc3)CC2)cs1.
What is the InChIKey of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide?
The InChIKey is NKJMDRWGGGGEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-2-25-27-24(19-33-25)28-26(32)31-16-14-30(15-17-31)22-10-8-20(9-11-22)21-6-5-7-23(18-21)29-12-3-4-13-29/h1,5-11,18-19H,3-4,12-17H2,(H,28,32).
What are the key properties of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide?
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 167101435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).