N-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide

C27H35N5O3S — CID 22958780

IUPACN-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide
SMILESCS(=O)N1CCN(CCOCc2ccccc2)CC1C(=O)NCCc1cncn1Cc1ccccc1
InChIInChI=1S/C27H35N5O3S/c1-36(34)32-15-14-30(16-17-35-21-24-10-6-3-7-11-24)20-26(32)27(33)29-13-12-25-18-28-22-31(25)19-23-8-4-2-5-9-23/h2-11,18,22,26H,12-17,19-21H2,1H3,(H,29,33)
InChIKeyNHGRSLMLXSWCKO-UHFFFAOYSA-N
MW509.68 g/mol
LogP2.09
Rot. Bonds12

About N-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide

N-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide (PubChem CID 22958780) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is N-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide
PubChem CID22958780
Molecular FormulaC27H35N5O3S
Molecular Weight509.68 g/mol
Exact Mass509.25
IUPAC NameN-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide
SMILESCS(=O)N1CCN(CCOCc2ccccc2)CC1C(=O)NCCc1cncn1Cc1ccccc1
InChIInChI=1S/C27H35N5O3S/c1-36(34)32-15-14-30(16-17-35-21-24-10-6-3-7-11-24)20-26(32)27(33)29-13-12-25-18-28-22-31(25)19-23-8-4-2-5-9-23/h2-11,18,22,26H,12-17,19-21H2,1H3,(H,29,33)
InChIKeyNHGRSLMLXSWCKO-UHFFFAOYSA-N
XLogP2.09
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 52.09
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

N-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide
CID 22958728
4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
CID 22958663
2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide
CID 22958783
N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide
CID 22958759
4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide
CID 22958692
4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
CID 22958660
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
CID 67582042
4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
CID 22958667
methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate
CID 70274061
4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
CID 22958700
methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate
CID 22958720
(2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
CID 10210729

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide?
The IUPAC name of N-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide (CID 22958780) is N-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide.
What is the SMILES notation for N-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide?
The canonical SMILES for N-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide is CS(=O)N1CCN(CCOCc2ccccc2)CC1C(=O)NCCc1cncn1Cc1ccccc1.
What is the InChIKey of N-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide?
The InChIKey is NHGRSLMLXSWCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-36(34)32-15-14-30(16-17-35-21-24-10-6-3-7-11-24)20-26(32)27(33)29-13-12-25-18-28-22-31(25)19-23-8-4-2-5-9-23/h2-11,18,22,26H,12-17,19-21H2,1H3,(H,29,33).
What are the key properties of N-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide?
N-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide has a molecular weight of 509.68 g/mol, XLogP of 2.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide is sourced from PubChem (CID 22958780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).