N-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide;hydrochloride

C25H40ClN3OS — CID 53258389

IUPACN-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide;hydrochloride
SMILESCCCn1c(CC(=O)NC23CC4CC(CC(C4)C2)C3)cs/c1=N\C1CCCCCC1.Cl
InChIInChI=1S/C25H39N3OS.ClH/c1-2-9-28-22(17-30-24(28)26-21-7-5-3-4-6-8-21)13-23(29)27-25-14-18-10-19(15-25)12-20(11-18)16-25;/h17-21H,2-16H2,1H3,(H,27,29);1H/b26-24-;
InChIKeyXUVWNECEXBJNNT-FSKGQQLBSA-N
MW466.14 g/mol
LogP5.63
Rot. Bonds6

About N-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide;hydrochloride

N-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide;hydrochloride (PubChem CID 53258389) has the molecular formula C25H40ClN3OS and a molecular weight of 466.14 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide;hydrochloride
PubChem CID53258389
Molecular FormulaC25H40ClN3OS
Molecular Weight466.14 g/mol
Exact Mass465.26
IUPAC NameN-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide;hydrochloride
SMILESCCCn1c(CC(=O)NC23CC4CC(CC(C4)C2)C3)cs/c1=N\C1CCCCCC1.Cl
InChIInChI=1S/C25H39N3OS.ClH/c1-2-9-28-22(17-30-24(28)26-21-7-5-3-4-6-8-21)13-23(29)27-25-14-18-10-19(15-25)12-20(11-18)16-25;/h17-21H,2-16H2,1H3,(H,27,29);1H/b26-24-;
InChIKeyXUVWNECEXBJNNT-FSKGQQLBSA-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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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
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

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide;hydrochloride?
The IUPAC name of N-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide;hydrochloride (CID 53258389) is N-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide;hydrochloride?
The canonical SMILES for N-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide;hydrochloride is CCCn1c(CC(=O)NC23CC4CC(CC(C4)C2)C3)cs/c1=N\C1CCCCCC1.Cl.
What is the InChIKey of N-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide;hydrochloride?
The InChIKey is XUVWNECEXBJNNT-FSKGQQLBSA-N. The full InChI is InChI=1S/C25H39N3OS.ClH/c1-2-9-28-22(17-30-24(28)26-21-7-5-3-4-6-8-21)13-23(29)27-25-14-18-10-19(15-25)12-20(11-18)16-25;/h17-21H,2-16H2,1H3,(H,27,29);1H/b26-24-;.
What are the key properties of N-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide;hydrochloride?
N-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide;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 N-(1-adamantyl)-2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)acetamide;hydrochloride is sourced from PubChem (CID 53258389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).