4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one

C19H22N6OS — CID 8007506

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCSc1nc2ccccc2[nH]1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H22N6OS/c26-17(24-10-12-25(13-11-24)18-20-8-4-9-21-18)7-3-14-27-19-22-15-5-1-2-6-16(15)23-19/h1-2,4-6,8-9H,3,7,10-14H2,(H,22,23)
InChIKeyVBHGNKXNJOEXJT-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.57
Rot. Bonds6

About 4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one

4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 8007506) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID8007506
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCSc1nc2ccccc2[nH]1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H22N6OS/c26-17(24-10-12-25(13-11-24)18-20-8-4-9-21-18)7-3-14-27-19-22-15-5-1-2-6-16(15)23-19/h1-2,4-6,8-9H,3,7,10-14H2,(H,22,23)
InChIKeyVBHGNKXNJOEXJT-UHFFFAOYSA-N
XLogP2.57
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one
CID 9415491
4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one
CID 9117203
3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinoxalin-2-one
CID 8853290
4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
CID 165347848
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 113195210
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
3-(4-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 112789374
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-4-phenylbutan-1-one
CID 133282678
4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119827999

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one (CID 8007506) is 4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one is O=C(CCCSc1nc2ccccc2[nH]1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is VBHGNKXNJOEXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c26-17(24-10-12-25(13-11-24)18-20-8-4-9-21-18)7-3-14-27-19-22-15-5-1-2-6-16(15)23-19/h1-2,4-6,8-9H,3,7,10-14H2,(H,22,23).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 382.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 8007506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).