N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine

C23H29N5O2S — CID 177349308

IUPACN-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine
SMILESNS.Nc1ncc(-c2ccc(CNC(=O)Cc3ccc(C4CCOCC4)cc3)cc2)[nH]1
InChIInChI=1S/C23H26N4O2.H3NS/c24-23-26-15-21(27-23)20-7-3-17(4-8-20)14-25-22(28)13-16-1-5-18(6-2-16)19-9-11-29-12-10-19;1-2/h1-8,15,19H,9-14H2,(H,25,28)(H3,24,26,27);2H,1H2
InChIKeyYQDUNFSGMJOPOY-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.20
Rot. Bonds6

About N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine

N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine (PubChem CID 177349308) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine.

Molecular Properties

Compound NameN-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine
PubChem CID177349308
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC NameN-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine
SMILESNS.Nc1ncc(-c2ccc(CNC(=O)Cc3ccc(C4CCOCC4)cc3)cc2)[nH]1
InChIInChI=1S/C23H26N4O2.H3NS/c24-23-26-15-21(27-23)20-7-3-17(4-8-20)14-25-22(28)13-16-1-5-18(6-2-16)19-9-11-29-12-10-19;1-2/h1-8,15,19H,9-14H2,(H,25,28)(H3,24,26,27);2H,1H2
InChIKeyYQDUNFSGMJOPOY-UHFFFAOYSA-N
XLogP3.20
TPSA119.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine?
The IUPAC name of N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine (CID 177349308) is N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine.
What is the SMILES notation for N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine?
The canonical SMILES for N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine is NS.Nc1ncc(-c2ccc(CNC(=O)Cc3ccc(C4CCOCC4)cc3)cc2)[nH]1.
What is the InChIKey of N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine?
The InChIKey is YQDUNFSGMJOPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.H3NS/c24-23-26-15-21(27-23)20-7-3-17(4-8-20)14-25-22(28)13-16-1-5-18(6-2-16)19-9-11-29-12-10-19;1-2/h1-8,15,19H,9-14H2,(H,25,28)(H3,24,26,27);2H,1H2.
What are the key properties of N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine?
N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine has a molecular weight of 439.59 g/mol, XLogP of 3.20, 6 rotatable bonds, 5 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)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine is sourced from PubChem (CID 177349308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).