N-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride

C21H30ClN5OS — CID 120968058

IUPACN-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
SMILESCC(=O)N(c1ccc(C)cc1)c1nc(CN2CCC(N3CCNCC3)C2)cs1.Cl
InChIInChI=1S/C21H29N5OS.ClH/c1-16-3-5-19(6-4-16)26(17(2)27)21-23-18(15-28-21)13-24-10-7-20(14-24)25-11-8-22-9-12-25;/h3-6,15,20,22H,7-14H2,1-2H3;1H
InChIKeyAKJWBLOGVYJBSX-UHFFFAOYSA-N
MW436.03 g/mol
LogP3.04
Rot. Bonds5

About N-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride

N-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride (PubChem CID 120968058) has the molecular formula C21H30ClN5OS and a molecular weight of 436.03 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
PubChem CID120968058
Molecular FormulaC21H30ClN5OS
Molecular Weight436.03 g/mol
Exact Mass435.19
IUPAC NameN-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
SMILESCC(=O)N(c1ccc(C)cc1)c1nc(CN2CCC(N3CCNCC3)C2)cs1.Cl
InChIInChI=1S/C21H29N5OS.ClH/c1-16-3-5-19(6-4-16)26(17(2)27)21-23-18(15-28-21)13-24-10-7-20(14-24)25-11-8-22-9-12-25;/h3-6,15,20,22H,7-14H2,1-2H3;1H
InChIKeyAKJWBLOGVYJBSX-UHFFFAOYSA-N
XLogP3.04
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.03
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methylphenyl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 120968224
N-[[1-[[2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]methyl]acetamide
CID 47524748
N-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 120909382
N-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 111102159
N-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 55986998
N-[4-[(2,5-dimethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120906158
N-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(4-fluorophenyl)acetamide;hydrochloride
CID 120909039
2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 120968502
4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole
CID 120968486
4-methyl-2-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 120967611
N-[4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120963160
N-[4-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8596103

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride?
The IUPAC name of N-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride (CID 120968058) is N-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride?
The canonical SMILES for N-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride is CC(=O)N(c1ccc(C)cc1)c1nc(CN2CCC(N3CCNCC3)C2)cs1.Cl.
What is the InChIKey of N-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride?
The InChIKey is AKJWBLOGVYJBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS.ClH/c1-16-3-5-19(6-4-16)26(17(2)27)21-23-18(15-28-21)13-24-10-7-20(14-24)25-11-8-22-9-12-25;/h3-6,15,20,22H,7-14H2,1-2H3;1H.
What are the key properties of N-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride?
N-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride has a molecular weight of 436.03 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 120968058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).