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

C27H39N3OS — CID 53258392

IUPACN-(1-adamantyl)-2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]acetamide
SMILESCCn1c(CC(=O)NC23CC4CC(CC(C4)C2)C3)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H39N3OS/c1-2-30-23(9-24(31)28-26-10-17-3-18(11-26)5-19(4-17)12-26)16-32-25(30)29-27-13-20-6-21(14-27)8-22(7-20)15-27/h16-22H,2-15H2,1H3,(H,28,31)/b29-25-
InChIKeyLGOQAVXMLWASRC-GNVQSUKOSA-N
MW453.70 g/mol
LogP5.07
Rot. Bonds5

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

N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]acetamide (PubChem CID 53258392) has the molecular formula C27H39N3OS and a molecular weight of 453.70 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]acetamide
PubChem CID53258392
Molecular FormulaC27H39N3OS
Molecular Weight453.70 g/mol
Exact Mass453.28
IUPAC NameN-(1-adamantyl)-2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]acetamide
SMILESCCn1c(CC(=O)NC23CC4CC(CC(C4)C2)C3)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H39N3OS/c1-2-30-23(9-24(31)28-26-10-17-3-18(11-26)5-19(4-17)12-26)16-32-25(30)29-27-13-20-6-21(14-27)8-22(7-20)15-27/h16-22H,2-15H2,1H3,(H,28,31)/b29-25-
InChIKeyLGOQAVXMLWASRC-GNVQSUKOSA-N
XLogP5.07
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.70
LogP ≤ 55.07
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-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-ethyl-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]acetamide (CID 53258392) is N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]acetamide is CCn1c(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-ethyl-1,3-thiazol-4-yl]acetamide?
The InChIKey is LGOQAVXMLWASRC-GNVQSUKOSA-N. The full InChI is InChI=1S/C27H39N3OS/c1-2-30-23(9-24(31)28-26-10-17-3-18(11-26)5-19(4-17)12-26)16-32-25(30)29-27-13-20-6-21(14-27)8-22(7-20)15-27/h16-22H,2-15H2,1H3,(H,28,31)/b29-25-.
What are the key properties of N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]acetamide?
N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]acetamide has a molecular weight of 453.70 g/mol, XLogP of 5.07, 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-ethyl-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 53258392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).