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

C23H35N3OS — CID 46862829

IUPAC2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide
SMILESCn1c(CC(=O)NC2CCCCCC2)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H35N3OS/c1-26-20(11-21(27)24-19-6-4-2-3-5-7-19)15-28-22(26)25-23-12-16-8-17(13-23)10-18(9-16)14-23/h15-19H,2-14H2,1H3,(H,24,27)/b25-22-
InChIKeyZPSCRKOXUPEWCH-LVWGJNHUSA-N
MW401.62 g/mol
LogP4.34
Rot. Bonds4

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

2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide (PubChem CID 46862829) has the molecular formula C23H35N3OS and a molecular weight of 401.62 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide
PubChem CID46862829
Molecular FormulaC23H35N3OS
Molecular Weight401.62 g/mol
Exact Mass401.25
IUPAC Name2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide
SMILESCn1c(CC(=O)NC2CCCCCC2)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H35N3OS/c1-26-20(11-21(27)24-19-6-4-2-3-5-7-19)15-28-22(26)25-23-12-16-8-17(13-23)10-18(9-16)14-23/h15-19H,2-14H2,1H3,(H,24,27)/b25-22-
InChIKeyZPSCRKOXUPEWCH-LVWGJNHUSA-N
XLogP4.34
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 54.34
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide?
The IUPAC name of 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide (CID 46862829) is 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide is Cn1c(CC(=O)NC2CCCCCC2)cs/c1=N\C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide?
The InChIKey is ZPSCRKOXUPEWCH-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H35N3OS/c1-26-20(11-21(27)24-19-6-4-2-3-5-7-19)15-28-22(26)25-23-12-16-8-17(13-23)10-18(9-16)14-23/h15-19H,2-14H2,1H3,(H,24,27)/b25-22-.
What are the key properties of 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide?
2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide has a molecular weight of 401.62 g/mol, XLogP of 4.34, 4 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-methyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide is sourced from PubChem (CID 46862829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).