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

C25H37N3OS — CID 53258269

IUPAC2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide
SMILESO=C(Cc1cs/c(=N\C23CC4CC(CC(C4)C2)C3)n1C1CC1)NC1CCCCCC1
InChIInChI=1S/C25H37N3OS/c29-23(26-20-5-3-1-2-4-6-20)12-22-16-30-24(28(22)21-7-8-21)27-25-13-17-9-18(14-25)11-19(10-17)15-25/h16-21H,1-15H2,(H,26,29)/b27-24-
InChIKeyPNRRYWKNXCZCSN-PNHLSOANSA-N
MW427.66 g/mol
LogP5.14
Rot. Bonds5

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

2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide (PubChem CID 53258269) has the molecular formula C25H37N3OS and a molecular weight of 427.66 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide
PubChem CID53258269
Molecular FormulaC25H37N3OS
Molecular Weight427.66 g/mol
Exact Mass427.27
IUPAC Name2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide
SMILESO=C(Cc1cs/c(=N\C23CC4CC(CC(C4)C2)C3)n1C1CC1)NC1CCCCCC1
InChIInChI=1S/C25H37N3OS/c29-23(26-20-5-3-1-2-4-6-20)12-22-16-30-24(28(22)21-7-8-21)27-25-13-17-9-18(14-25)11-19(10-17)15-25/h16-21H,1-15H2,(H,26,29)/b27-24-
InChIKeyPNRRYWKNXCZCSN-PNHLSOANSA-N
XLogP5.14
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.66
LogP ≤ 55.14
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

N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine
CID 46862308
N-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine
CID 46862415
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide?
The IUPAC name of 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide (CID 53258269) is 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide is O=C(Cc1cs/c(=N\C23CC4CC(CC(C4)C2)C3)n1C1CC1)NC1CCCCCC1.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide?
The InChIKey is PNRRYWKNXCZCSN-PNHLSOANSA-N. The full InChI is InChI=1S/C25H37N3OS/c29-23(26-20-5-3-1-2-4-6-20)12-22-16-30-24(28(22)21-7-8-21)27-25-13-17-9-18(14-25)11-19(10-17)15-25/h16-21H,1-15H2,(H,26,29)/b27-24-.
What are the key properties of 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide?
2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide has a molecular weight of 427.66 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide is sourced from PubChem (CID 53258269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).