N-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(4-piperazin-1-ylbutyl)phenyl]acetamide

C24H28ClN5OS — CID 87106859

IUPACN-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(4-piperazin-1-ylbutyl)phenyl]acetamide
SMILESO=C(Cc1cccc(CCCCN2CCNCC2)c1)Nc1nc(-c2ccnc(Cl)c2)cs1
InChIInChI=1S/C24H28ClN5OS/c25-22-16-20(7-8-27-22)21-17-32-24(28-21)29-23(31)15-19-6-3-5-18(14-19)4-1-2-11-30-12-9-26-10-13-30/h3,5-8,14,16-17,26H,1-2,4,9-13,15H2,(H,28,29,31)
InChIKeySVYSMUZZNXFNFI-UHFFFAOYSA-N
MW470.04 g/mol
LogP4.27
Rot. Bonds9

About N-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(4-piperazin-1-ylbutyl)phenyl]acetamide

N-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(4-piperazin-1-ylbutyl)phenyl]acetamide (PubChem CID 87106859) has the molecular formula C24H28ClN5OS and a molecular weight of 470.04 g/mol. Its IUPAC name is N-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(4-piperazin-1-ylbutyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(4-piperazin-1-ylbutyl)phenyl]acetamide
PubChem CID87106859
Molecular FormulaC24H28ClN5OS
Molecular Weight470.04 g/mol
Exact Mass469.17
IUPAC NameN-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(4-piperazin-1-ylbutyl)phenyl]acetamide
SMILESO=C(Cc1cccc(CCCCN2CCNCC2)c1)Nc1nc(-c2ccnc(Cl)c2)cs1
InChIInChI=1S/C24H28ClN5OS/c25-22-16-20(7-8-27-22)21-17-32-24(28-21)29-23(31)15-19-6-3-5-18(14-19)4-1-2-11-30-12-9-26-10-13-30/h3,5-8,14,16-17,26H,1-2,4,9-13,15H2,(H,28,29,31)
InChIKeySVYSMUZZNXFNFI-UHFFFAOYSA-N
XLogP4.27
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.04
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetamide
CID 24830407
1-[4-(3-chlorophenyl)butyl]piperazine
CID 83924570
N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide
CID 11569735
2-(3-methoxyphenyl)-N-[4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-2-yl]acetamide
CID 24829572
2-(3-methoxyphenyl)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]acetamide
CID 24831672
N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 86578418
2-(3-fluorophenyl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetamide
CID 16548821
2-(4-chlorophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4244031
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-naphthalen-2-ylacetamide
CID 16849309
6-(4-methylpiperazin-1-yl)-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]hexanamide
CID 168950451
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)acetamide
CID 16911259
2-(4-benzylpiperazin-1-yl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 22198171

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(4-piperazin-1-ylbutyl)phenyl]acetamide?
The IUPAC name of N-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(4-piperazin-1-ylbutyl)phenyl]acetamide (CID 87106859) is N-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(4-piperazin-1-ylbutyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(4-piperazin-1-ylbutyl)phenyl]acetamide?
The canonical SMILES for N-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(4-piperazin-1-ylbutyl)phenyl]acetamide is O=C(Cc1cccc(CCCCN2CCNCC2)c1)Nc1nc(-c2ccnc(Cl)c2)cs1.
What is the InChIKey of N-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(4-piperazin-1-ylbutyl)phenyl]acetamide?
The InChIKey is SVYSMUZZNXFNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5OS/c25-22-16-20(7-8-27-22)21-17-32-24(28-21)29-23(31)15-19-6-3-5-18(14-19)4-1-2-11-30-12-9-26-10-13-30/h3,5-8,14,16-17,26H,1-2,4,9-13,15H2,(H,28,29,31).
What are the key properties of N-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(4-piperazin-1-ylbutyl)phenyl]acetamide?
N-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(4-piperazin-1-ylbutyl)phenyl]acetamide has a molecular weight of 470.04 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-2-[3-(4-piperazin-1-ylbutyl)phenyl]acetamide is sourced from PubChem (CID 87106859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).