N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide

C26H37N3OS — CID 53258758

IUPACN-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide
SMILESCn1c(CC(=O)NC23CC4CC(CC(C4)C2)C3)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H37N3OS/c1-29-22(8-23(30)27-25-9-16-2-17(10-25)4-18(3-16)11-25)15-31-24(29)28-26-12-19-5-20(13-26)7-21(6-19)14-26/h15-21H,2-14H2,1H3,(H,27,30)/b28-24-
InChIKeyIGNUXGXPMCLHQH-COOPMVRXSA-N
MW439.67 g/mol
LogP4.58
Rot. Bonds4

About N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide

N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide (PubChem CID 53258758) has the molecular formula C26H37N3OS and a molecular weight of 439.67 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide
PubChem CID53258758
Molecular FormulaC26H37N3OS
Molecular Weight439.67 g/mol
Exact Mass439.27
IUPAC NameN-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide
SMILESCn1c(CC(=O)NC23CC4CC(CC(C4)C2)C3)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H37N3OS/c1-29-22(8-23(30)27-25-9-16-2-17(10-25)4-18(3-16)11-25)15-31-24(29)28-26-12-19-5-20(13-26)7-21(6-19)14-26/h15-21H,2-14H2,1H3,(H,27,30)/b28-24-
InChIKeyIGNUXGXPMCLHQH-COOPMVRXSA-N
XLogP4.58
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.67
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide
CID 46862829
N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]acetamide
CID 46862831
2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide
CID 53258265
2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide
CID 53258267
2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide
CID 53258269
N-(1-adamantyl)-2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)acetamide
CID 53258271
N-(1-adamantyl)-2-(2-cyclohexylimino-3-ethyl-1,3-thiazol-4-yl)acetamide
CID 53258382
N-(1-adamantyl)-2-(2-cyclohexylimino-3-propyl-1,3-thiazol-4-yl)acetamide
CID 53258384
N-(1-adamantyl)-2-(2-cycloheptylimino-3-methyl-1,3-thiazol-4-yl)acetamide
CID 53258386
N-(1-adamantyl)-2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)acetamide
CID 53258388
N-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide
CID 53258390
N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]acetamide
CID 53258392

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide (CID 53258758) is N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide is Cn1c(CC(=O)NC23CC4CC(CC(C4)C2)C3)cs/c1=N\C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide?
The InChIKey is IGNUXGXPMCLHQH-COOPMVRXSA-N. The full InChI is InChI=1S/C26H37N3OS/c1-29-22(8-23(30)27-25-9-16-2-17(10-25)4-18(3-16)11-25)15-31-24(29)28-26-12-19-5-20(13-26)7-21(6-19)14-26/h15-21H,2-14H2,1H3,(H,27,30)/b28-24-.
What are the key properties of N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide?
N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide has a molecular weight of 439.67 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 53258758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).