N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide

C23H30N6OS — CID 42926588

IUPACN-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide
SMILESCC(SCC(=O)NC12CC3CC(CC(C3)C1)C2)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C23H30N6OS/c1-14(20-26-21(24)28-22(27-20)25-18-5-3-2-4-6-18)31-13-19(30)29-23-10-15-7-16(11-23)9-17(8-15)12-23/h2-6,14-17H,7-13H2,1H3,(H,29,30)(H3,24,25,26,27,28)
InChIKeyZNPIPOQLRUTIKN-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.08
Rot. Bonds7

About N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide

N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide (PubChem CID 42926588) has the molecular formula C23H30N6OS and a molecular weight of 438.60 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide
PubChem CID42926588
Molecular FormulaC23H30N6OS
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC NameN-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide
SMILESCC(SCC(=O)NC12CC3CC(CC(C3)C1)C2)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C23H30N6OS/c1-14(20-26-21(24)28-22(27-20)25-18-5-3-2-4-6-18)31-13-19(30)29-23-10-15-7-16(11-23)9-17(8-15)12-23/h2-6,14-17H,7-13H2,1H3,(H,29,30)(H3,24,25,26,27,28)
InChIKeyZNPIPOQLRUTIKN-UHFFFAOYSA-N
XLogP4.08
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide (CID 42926588) is N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide is CC(SCC(=O)NC12CC3CC(CC(C3)C1)C2)c1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide?
The InChIKey is ZNPIPOQLRUTIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6OS/c1-14(20-26-21(24)28-22(27-20)25-18-5-3-2-4-6-18)31-13-19(30)29-23-10-15-7-16(11-23)9-17(8-15)12-23/h2-6,14-17H,7-13H2,1H3,(H,29,30)(H3,24,25,26,27,28).
What are the key properties of N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide?
N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide has a molecular weight of 438.60 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide is sourced from PubChem (CID 42926588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).