N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide

C27H26ClN5O2S — CID 25209194

IUPACN-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide
SMILESCc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C27H26ClN5O2S/c1-18-21(16-33-27(35)25(28)24(15-30-33)32-12-10-29-11-13-32)3-2-4-23(18)31-26(34)20-7-5-19(6-8-20)22-9-14-36-17-22/h2-9,14-15,17,29H,10-13,16H2,1H3,(H,31,34)
InChIKeyGMBKHKITOVCYNS-UHFFFAOYSA-N
MW520.06 g/mol
LogP4.64
Rot. Bonds6

About N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide

N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide (PubChem CID 25209194) has the molecular formula C27H26ClN5O2S and a molecular weight of 520.06 g/mol. Its IUPAC name is N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide
PubChem CID25209194
Molecular FormulaC27H26ClN5O2S
Molecular Weight520.06 g/mol
Exact Mass519.15
IUPAC NameN-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide
SMILESCc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C27H26ClN5O2S/c1-18-21(16-33-27(35)25(28)24(15-30-33)32-12-10-29-11-13-32)3-2-4-23(18)31-26(34)20-7-5-19(6-8-20)22-9-14-36-17-22/h2-9,14-15,17,29H,10-13,16H2,1H3,(H,31,34)
InChIKeyGMBKHKITOVCYNS-UHFFFAOYSA-N
XLogP4.64
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.06
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide (CID 25209194) is N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide is Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide?
The InChIKey is GMBKHKITOVCYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O2S/c1-18-21(16-33-27(35)25(28)24(15-30-33)32-12-10-29-11-13-32)3-2-4-23(18)31-26(34)20-7-5-19(6-8-20)22-9-14-36-17-22/h2-9,14-15,17,29H,10-13,16H2,1H3,(H,31,34).
What are the key properties of N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide?
N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide has a molecular weight of 520.06 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 25209194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).