N-[(1-methylimidazol-2-yl)methyl]-N-(4-methylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetamide

C24H30N4OS — CID 139539504

IUPACN-[(1-methylimidazol-2-yl)methyl]-N-(4-methylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetamide
SMILESCc1ccc(N(Cc2nccn2C)C(=O)CN(C)Sc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C24H30N4OS/c1-17-7-9-21(10-8-17)28(15-22-25-11-12-26(22)5)23(29)16-27(6)30-24-19(3)13-18(2)14-20(24)4/h7-14H,15-16H2,1-6H3
InChIKeyQVUXEDBLGGNVJS-UHFFFAOYSA-N
MW422.60 g/mol
LogP4.83
Rot. Bonds7

About N-[(1-methylimidazol-2-yl)methyl]-N-(4-methylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetamide

N-[(1-methylimidazol-2-yl)methyl]-N-(4-methylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetamide (PubChem CID 139539504) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]-N-(4-methylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetamide.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)methyl]-N-(4-methylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetamide
PubChem CID139539504
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC NameN-[(1-methylimidazol-2-yl)methyl]-N-(4-methylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetamide
SMILESCc1ccc(N(Cc2nccn2C)C(=O)CN(C)Sc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C24H30N4OS/c1-17-7-9-21(10-8-17)28(15-22-25-11-12-26(22)5)23(29)16-27(6)30-24-19(3)13-18(2)14-20(24)4/h7-14H,15-16H2,1-6H3
InChIKeyQVUXEDBLGGNVJS-UHFFFAOYSA-N
XLogP4.83
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-N-(4-methylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetamide?
The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-N-(4-methylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetamide (CID 139539504) is N-[(1-methylimidazol-2-yl)methyl]-N-(4-methylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetamide.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]-N-(4-methylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetamide?
The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]-N-(4-methylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetamide is Cc1ccc(N(Cc2nccn2C)C(=O)CN(C)Sc2c(C)cc(C)cc2C)cc1.
What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]-N-(4-methylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetamide?
The InChIKey is QVUXEDBLGGNVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-17-7-9-21(10-8-17)28(15-22-25-11-12-26(22)5)23(29)16-27(6)30-24-19(3)13-18(2)14-20(24)4/h7-14H,15-16H2,1-6H3.
What are the key properties of N-[(1-methylimidazol-2-yl)methyl]-N-(4-methylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetamide?
N-[(1-methylimidazol-2-yl)methyl]-N-(4-methylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetamide has a molecular weight of 422.60 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)methyl]-N-(4-methylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetamide is sourced from PubChem (CID 139539504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).