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

C25H39N3OS — CID 53258267

IUPAC2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide
SMILESCCCn1c(CC(=O)NC2CCCCCC2)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H39N3OS/c1-2-9-28-22(13-23(29)26-21-7-5-3-4-6-8-21)17-30-24(28)27-25-14-18-10-19(15-25)12-20(11-18)16-25/h17-21H,2-16H2,1H3,(H,26,29)/b27-24-
InChIKeyLRGQFVRXNFSVGG-PNHLSOANSA-N
MW429.67 g/mol
LogP5.21
Rot. Bonds6

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

2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide (PubChem CID 53258267) has the molecular formula C25H39N3OS and a molecular weight of 429.67 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide
PubChem CID53258267
Molecular FormulaC25H39N3OS
Molecular Weight429.67 g/mol
Exact Mass429.28
IUPAC Name2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide
SMILESCCCn1c(CC(=O)NC2CCCCCC2)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H39N3OS/c1-2-9-28-22(13-23(29)26-21-7-5-3-4-6-8-21)17-30-24(28)27-25-14-18-10-19(15-25)12-20(11-18)16-25/h17-21H,2-16H2,1H3,(H,26,29)/b27-24-
InChIKeyLRGQFVRXNFSVGG-PNHLSOANSA-N
XLogP5.21
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.67
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide?
The IUPAC name of 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide (CID 53258267) is 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide is CCCn1c(CC(=O)NC2CCCCCC2)cs/c1=N\C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide?
The InChIKey is LRGQFVRXNFSVGG-PNHLSOANSA-N. The full InChI is InChI=1S/C25H39N3OS/c1-2-9-28-22(13-23(29)26-21-7-5-3-4-6-8-21)17-30-24(28)27-25-14-18-10-19(15-25)12-20(11-18)16-25/h17-21H,2-16H2,1H3,(H,26,29)/b27-24-.
What are the key properties of 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide?
2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide has a molecular weight of 429.67 g/mol, XLogP of 5.21, 6 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-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide is sourced from PubChem (CID 53258267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).