N-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide

C24H36ClN5O2S — CID 22958728

IUPACN-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide
SMILESCCCCCCN1CCN(S(C)=O)C(C(=O)NCCc2cncn2Cc2cccc(Cl)c2)C1
InChIInChI=1S/C24H36ClN5O2S/c1-3-4-5-6-12-28-13-14-30(33(2)32)23(18-28)24(31)27-11-10-22-16-26-19-29(22)17-20-8-7-9-21(25)15-20/h7-9,15-16,19,23H,3-6,10-14,17-18H2,1-2H3,(H,27,31)
InChIKeyGUPDAIMFJFZYAY-UHFFFAOYSA-N
MW494.11 g/mol
LogP3.10
Rot. Bonds12

About N-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide

N-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide (PubChem CID 22958728) has the molecular formula C24H36ClN5O2S and a molecular weight of 494.11 g/mol. Its IUPAC name is N-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide
PubChem CID22958728
Molecular FormulaC24H36ClN5O2S
Molecular Weight494.11 g/mol
Exact Mass493.23
IUPAC NameN-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide
SMILESCCCCCCN1CCN(S(C)=O)C(C(=O)NCCc2cncn2Cc2cccc(Cl)c2)C1
InChIInChI=1S/C24H36ClN5O2S/c1-3-4-5-6-12-28-13-14-30(33(2)32)23(18-28)24(31)27-11-10-22-16-26-19-29(22)17-20-8-7-9-21(25)15-20/h7-9,15-16,19,23H,3-6,10-14,17-18H2,1-2H3,(H,27,31)
InChIKeyGUPDAIMFJFZYAY-UHFFFAOYSA-N
XLogP3.10
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.11
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide?
The IUPAC name of N-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide (CID 22958728) is N-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide.
What is the SMILES notation for N-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide?
The canonical SMILES for N-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide is CCCCCCN1CCN(S(C)=O)C(C(=O)NCCc2cncn2Cc2cccc(Cl)c2)C1.
What is the InChIKey of N-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide?
The InChIKey is GUPDAIMFJFZYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN5O2S/c1-3-4-5-6-12-28-13-14-30(33(2)32)23(18-28)24(31)27-11-10-22-16-26-19-29(22)17-20-8-7-9-21(25)15-20/h7-9,15-16,19,23H,3-6,10-14,17-18H2,1-2H3,(H,27,31).
What are the key properties of N-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide?
N-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide has a molecular weight of 494.11 g/mol, XLogP of 3.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide is sourced from PubChem (CID 22958728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).