N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide

C29H30N4OS — CID 42314937

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(-c2nc(CC(=O)Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)cs2)cc1
InChIInChI=1S/C29H30N4OS/c1-22-7-9-24(10-8-22)29-31-26(21-35-29)19-28(34)30-25-11-13-27(14-12-25)33-17-15-32(16-18-33)20-23-5-3-2-4-6-23/h2-14,21H,15-20H2,1H3,(H,30,34)
InChIKeyQOBHOFDOAICBDZ-UHFFFAOYSA-N
MW482.65 g/mol
LogP5.62
Rot. Bonds7

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 42314937) has the molecular formula C29H30N4OS and a molecular weight of 482.65 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
PubChem CID42314937
Molecular FormulaC29H30N4OS
Molecular Weight482.65 g/mol
Exact Mass482.21
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(-c2nc(CC(=O)Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)cs2)cc1
InChIInChI=1S/C29H30N4OS/c1-22-7-9-24(10-8-22)29-31-26(21-35-29)19-28(34)30-25-11-13-27(14-12-25)33-17-15-32(16-18-33)20-23-5-3-2-4-6-23/h2-14,21H,15-20H2,1H3,(H,30,34)
InChIKeyQOBHOFDOAICBDZ-UHFFFAOYSA-N
XLogP5.62
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 26579098
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 24525541
2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16899401
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46537706
N-(4-methylphenyl)-2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxamide
CID 46056237
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 46807153
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 9455853
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 46514320
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 78823470
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
CID 55569763
N-(3-chlorophenyl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 8777109
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 969221

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide (CID 42314937) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide is Cc1ccc(-c2nc(CC(=O)Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)cs2)cc1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is QOBHOFDOAICBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4OS/c1-22-7-9-24(10-8-22)29-31-26(21-35-29)19-28(34)30-25-11-13-27(14-12-25)33-17-15-32(16-18-33)20-23-5-3-2-4-6-23/h2-14,21H,15-20H2,1H3,(H,30,34).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 482.65 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 42314937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).