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

C28H39N3OS — CID 46862831

IUPACN-(1-adamantyl)-2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1cs/c(=N\C23CC4CC(CC(C4)C2)C3)n1C1CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H39N3OS/c32-25(29-27-10-17-3-18(11-27)5-19(4-17)12-27)9-24-16-33-26(31(24)23-1-2-23)30-28-13-20-6-21(14-28)8-22(7-20)15-28/h16-23H,1-15H2,(H,29,32)/b30-26-
InChIKeyXZGJARRPRQPMMD-BXVZCJGGSA-N
MW465.71 g/mol
LogP5.38
Rot. Bonds5

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

N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]acetamide (PubChem CID 46862831) has the molecular formula C28H39N3OS and a molecular weight of 465.71 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]acetamide
PubChem CID46862831
Molecular FormulaC28H39N3OS
Molecular Weight465.71 g/mol
Exact Mass465.28
IUPAC NameN-(1-adamantyl)-2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1cs/c(=N\C23CC4CC(CC(C4)C2)C3)n1C1CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H39N3OS/c32-25(29-27-10-17-3-18(11-27)5-19(4-17)12-27)9-24-16-33-26(31(24)23-1-2-23)30-28-13-20-6-21(14-28)8-22(7-20)15-28/h16-23H,1-15H2,(H,29,32)/b30-26-
InChIKeyXZGJARRPRQPMMD-BXVZCJGGSA-N
XLogP5.38
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.71
LogP ≤ 55.38
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
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
N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]acetamide
CID 53258512

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]acetamide (CID 46862831) is N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]acetamide is O=C(Cc1cs/c(=N\C23CC4CC(CC(C4)C2)C3)n1C1CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]acetamide?
The InChIKey is XZGJARRPRQPMMD-BXVZCJGGSA-N. The full InChI is InChI=1S/C28H39N3OS/c32-25(29-27-10-17-3-18(11-27)5-19(4-17)12-27)9-24-16-33-26(31(24)23-1-2-23)30-28-13-20-6-21(14-28)8-22(7-20)15-28/h16-23H,1-15H2,(H,29,32)/b30-26-.
What are the key properties of N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]acetamide?
N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]acetamide has a molecular weight of 465.71 g/mol, XLogP of 5.38, 5 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-cyclopropyl-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 46862831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).