2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C29H40ClN7O4S — CID 87794653

IUPAC2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCCCCCCCS(=O)(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc(OC)cc2)C1
InChIInChI=1S/C29H40ClN7O4S/c1-3-4-5-6-7-8-17-42(39,40)36-15-16-37(27-19-26(30)33-29(34-27)35-14-13-31-22-35)24(21-36)18-28(38)32-20-23-9-11-25(41-2)12-10-23/h9-14,19,22,24H,3-8,15-18,20-21H2,1-2H3,(H,32,38)
InChIKeyFQVHZXKBCUREDS-UHFFFAOYSA-N
MW618.20 g/mol
LogP4.21
Rot. Bonds15

About 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 87794653) has the molecular formula C29H40ClN7O4S and a molecular weight of 618.20 g/mol. Its IUPAC name is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID87794653
Molecular FormulaC29H40ClN7O4S
Molecular Weight618.20 g/mol
Exact Mass617.26
IUPAC Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCCCCCCCS(=O)(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc(OC)cc2)C1
InChIInChI=1S/C29H40ClN7O4S/c1-3-4-5-6-7-8-17-42(39,40)36-15-16-37(27-19-26(30)33-29(34-27)35-14-13-31-22-35)24(21-36)18-28(38)32-20-23-9-11-25(41-2)12-10-23/h9-14,19,22,24H,3-8,15-18,20-21H2,1-2H3,(H,32,38)
InChIKeyFQVHZXKBCUREDS-UHFFFAOYSA-N
XLogP4.21
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.20
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 54038250
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54426948
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 54397668
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 22488911
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
CID 22488957
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 54318040
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22488517
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
CID 54230411
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 87794405
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-methylpiperazin-2-yl]-N-[(3-chloro-4-methoxyphenyl)methyl]acetamide
CID 56993668
methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 87794395
methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 69348044

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 87794653) is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is CCCCCCCCS(=O)(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc(OC)cc2)C1.
What is the InChIKey of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is FQVHZXKBCUREDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN7O4S/c1-3-4-5-6-7-8-17-42(39,40)36-15-16-37(27-19-26(30)33-29(34-27)35-14-13-31-22-35)24(21-36)18-28(38)32-20-23-9-11-25(41-2)12-10-23/h9-14,19,22,24H,3-8,15-18,20-21H2,1-2H3,(H,32,38).
What are the key properties of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 618.20 g/mol, XLogP of 4.21, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 87794653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).