N-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide

C22H24ClN7O2S — CID 2112312

IUPACN-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide
SMILESO=C(NC(=S)N1CCN(c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)CC1)C1CCCC1
InChIInChI=1S/C22H24ClN7O2S/c23-18-17(13-24-30(20(18)32)21-25-15-7-3-4-8-16(15)26-21)28-9-11-29(12-10-28)22(33)27-19(31)14-5-1-2-6-14/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,25,26)(H,27,31,33)
InChIKeyIHSHABPRERZMJG-UHFFFAOYSA-N
MW486.00 g/mol
LogP2.48
Rot. Bonds3

About N-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide

N-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide (PubChem CID 2112312) has the molecular formula C22H24ClN7O2S and a molecular weight of 486.00 g/mol. Its IUPAC name is N-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide
PubChem CID2112312
Molecular FormulaC22H24ClN7O2S
Molecular Weight486.00 g/mol
Exact Mass485.14
IUPAC NameN-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide
SMILESO=C(NC(=S)N1CCN(c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)CC1)C1CCCC1
InChIInChI=1S/C22H24ClN7O2S/c23-18-17(13-24-30(20(18)32)21-25-15-7-3-4-8-16(15)26-21)28-9-11-29(12-10-28)22(33)27-19(31)14-5-1-2-6-14/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,25,26)(H,27,31,33)
InChIKeyIHSHABPRERZMJG-UHFFFAOYSA-N
XLogP2.48
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]pyrrolidine-2-carboxamide
CID 40716557
2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one
CID 23474369
2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridazin-3-one
CID 41184217
2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one
CID 41189269
4-chloro-2-phenyl-5-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 119270199
1-(1H-benzimidazol-2-yl)-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 133409751
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 9206668
[(3S)-1-(1H-benzimidazol-2-yl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92716106
5-(4-acetylpiperazin-1-yl)-4-chloro-2-(1-methylbenzimidazol-2-yl)pyridazin-3-one
CID 7692971
4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
CID 8727144
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133410090

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide?
The IUPAC name of N-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide (CID 2112312) is N-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide is O=C(NC(=S)N1CCN(c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)CC1)C1CCCC1.
What is the InChIKey of N-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide?
The InChIKey is IHSHABPRERZMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2S/c23-18-17(13-24-30(20(18)32)21-25-15-7-3-4-8-16(15)26-21)28-9-11-29(12-10-28)22(33)27-19(31)14-5-1-2-6-14/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,25,26)(H,27,31,33).
What are the key properties of N-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide?
N-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide has a molecular weight of 486.00 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide is sourced from PubChem (CID 2112312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).