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

C25H40ClN3OS — CID 53258266

IUPAC2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide;hydrochloride
SMILESCCCn1c(CC(=O)NC2CCCCCC2)cs/c1=N\C12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C25H39N3OS.ClH/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);1H/b27-24-;
InChIKeyUWOSXQLWIWHSJZ-XLKZBTFOSA-N
MW466.14 g/mol
LogP5.63
Rot. Bonds6

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

2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide;hydrochloride (PubChem CID 53258266) has the molecular formula C25H40ClN3OS and a molecular weight of 466.14 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide;hydrochloride
PubChem CID53258266
Molecular FormulaC25H40ClN3OS
Molecular Weight466.14 g/mol
Exact Mass465.26
IUPAC Name2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide;hydrochloride
SMILESCCCn1c(CC(=O)NC2CCCCCC2)cs/c1=N\C12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C25H39N3OS.ClH/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);1H/b27-24-;
InChIKeyUWOSXQLWIWHSJZ-XLKZBTFOSA-N
XLogP5.63
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.14
LogP ≤ 55.63
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide;hydrochloride?
The IUPAC name of 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide;hydrochloride (CID 53258266) is 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide;hydrochloride.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide;hydrochloride?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide;hydrochloride is CCCn1c(CC(=O)NC2CCCCCC2)cs/c1=N\C12CC3CC(CC(C3)C1)C2.Cl.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide;hydrochloride?
The InChIKey is UWOSXQLWIWHSJZ-XLKZBTFOSA-N. The full InChI is InChI=1S/C25H39N3OS.ClH/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);1H/b27-24-;.
What are the key properties of 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide;hydrochloride?
2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide;hydrochloride has a molecular weight of 466.14 g/mol, XLogP of 5.63, 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;hydrochloride is sourced from PubChem (CID 53258266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).