N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C29H30N4O2S — CID 3862421

IUPACN-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)C1)c1csc(C2CCN(C(=O)C#Cc3ccccc3)CC2)n1
InChIInChI=1S/C29H30N4O2S/c34-27(12-11-22-7-3-1-4-8-22)33-17-13-24(14-18-33)29-31-26(21-36-29)28(35)30-25-15-16-32(20-25)19-23-9-5-2-6-10-23/h1-10,21,24-25H,13-20H2,(H,30,35)
InChIKeyOOWWTEMVERCTKW-UHFFFAOYSA-N
MW498.65 g/mol
LogP3.91
Rot. Bonds5

About N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3862421) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3862421
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)C1)c1csc(C2CCN(C(=O)C#Cc3ccccc3)CC2)n1
InChIInChI=1S/C29H30N4O2S/c34-27(12-11-22-7-3-1-4-8-22)33-17-13-24(14-18-33)29-31-26(21-36-29)28(35)30-25-15-16-32(20-25)19-23-9-5-2-6-10-23/h1-10,21,24-25H,13-20H2,(H,30,35)
InChIKeyOOWWTEMVERCTKW-UHFFFAOYSA-N
XLogP3.91
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-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

tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3475463
N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3699445
N-[(3S)-1-benzylpyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
CID 72893525
N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 18291363
N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3858098
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-chloropyridine-2-carboxamide
CID 9488581
3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one
CID 3825039
N-[(1R)-1-[(2S)-4-benzylmorpholin-2-yl]propyl]-2-cyclopropyl-1,3-thiazole-4-carboxamide
CID 96542270
N-(1-benzylpiperidin-4-yl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 27673424
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 95145261
N-(1-benzylpiperidin-3-yl)-1,3-thiazole-4-carboxamide
CID 63235597
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3862421) is N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(NC1CCN(Cc2ccccc2)C1)c1csc(C2CCN(C(=O)C#Cc3ccccc3)CC2)n1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is OOWWTEMVERCTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c34-27(12-11-22-7-3-1-4-8-22)33-17-13-24(14-18-33)29-31-26(21-36-29)28(35)30-25-15-16-32(20-25)19-23-9-5-2-6-10-23/h1-10,21,24-25H,13-20H2,(H,30,35).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 498.65 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3862421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).