N-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide

C25H25N5O2S — CID 177349110

IUPACN-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide
SMILESCOc1cc(CNC(=O)Cc2ccc(NSc3ccccc3)cc2)ccc1-c1cnc(N)[nH]1
InChIInChI=1S/C25H25N5O2S/c1-32-23-13-18(9-12-21(23)22-16-28-25(26)29-22)15-27-24(31)14-17-7-10-19(11-8-17)30-33-20-5-3-2-4-6-20/h2-13,16,30H,14-15H2,1H3,(H,27,31)(H3,26,28,29)
InChIKeyZGQRDSDCDRIEQX-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.65
Rot. Bonds9

About N-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide

N-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide (PubChem CID 177349110) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide
PubChem CID177349110
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide
SMILESCOc1cc(CNC(=O)Cc2ccc(NSc3ccccc3)cc2)ccc1-c1cnc(N)[nH]1
InChIInChI=1S/C25H25N5O2S/c1-32-23-13-18(9-12-21(23)22-16-28-25(26)29-22)15-27-24(31)14-17-7-10-19(11-8-17)30-33-20-5-3-2-4-6-20/h2-13,16,30H,14-15H2,1H3,(H,27,31)(H3,26,28,29)
InChIKeyZGQRDSDCDRIEQX-UHFFFAOYSA-N
XLogP4.65
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine
CID 177349036
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
N-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 79211970
2-(4-aminophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]acetamide
CID 119781593
3-(2-aminophenyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide;hydrochloride
CID 120607855
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855
N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-(3-phenyl-2,3-dihydro-1H-indol-5-yl)acetamide
CID 177349013
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
2-(2-amino-4,5-dimethoxyphenyl)-N-benzylacetamide
CID 154144310
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
2-(4-ethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865748
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9242490

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide?
The IUPAC name of N-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide (CID 177349110) is N-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide.
What is the SMILES notation for N-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide?
The canonical SMILES for N-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide is COc1cc(CNC(=O)Cc2ccc(NSc3ccccc3)cc2)ccc1-c1cnc(N)[nH]1.
What is the InChIKey of N-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide?
The InChIKey is ZGQRDSDCDRIEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-32-23-13-18(9-12-21(23)22-16-28-25(26)29-22)15-27-24(31)14-17-7-10-19(11-8-17)30-33-20-5-3-2-4-6-20/h2-13,16,30H,14-15H2,1H3,(H,27,31)(H3,26,28,29).
What are the key properties of N-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide?
N-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide has a molecular weight of 459.58 g/mol, XLogP of 4.65, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide is sourced from PubChem (CID 177349110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).