N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide

C26H29N5O3S — CID 55510469

IUPACN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCOc1cc(OC)cc(C(NC(=O)CSc2nccn2-c2cc(C)ccc2C)c2nccn2C)c1
InChIInChI=1S/C26H29N5O3S/c1-17-6-7-18(2)22(12-17)31-11-9-28-26(31)35-16-23(32)29-24(25-27-8-10-30(25)3)19-13-20(33-4)15-21(14-19)34-5/h6-15,24H,16H2,1-5H3,(H,29,32)
InChIKeyDJWAKUXLKJQSAE-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.24
Rot. Bonds9

About N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide

N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 55510469) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
PubChem CID55510469
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCOc1cc(OC)cc(C(NC(=O)CSc2nccn2-c2cc(C)ccc2C)c2nccn2C)c1
InChIInChI=1S/C26H29N5O3S/c1-17-6-7-18(2)22(12-17)31-11-9-28-26(31)35-16-23(32)29-24(25-27-8-10-30(25)3)19-13-20(33-4)15-21(14-19)34-5/h6-15,24H,16H2,1-5H3,(H,29,32)
InChIKeyDJWAKUXLKJQSAE-UHFFFAOYSA-N
XLogP4.24
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (CID 55510469) is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is COc1cc(OC)cc(C(NC(=O)CSc2nccn2-c2cc(C)ccc2C)c2nccn2C)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is DJWAKUXLKJQSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-17-6-7-18(2)22(12-17)31-11-9-28-26(31)35-16-23(32)29-24(25-27-8-10-30(25)3)19-13-20(33-4)15-21(14-19)34-5/h6-15,24H,16H2,1-5H3,(H,29,32).
What are the key properties of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 491.62 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 55510469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).