N-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine

C24H39N3S — CID 46862415

IUPACN-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine
SMILESCCn1c(CCNC23CC4CC(CC(C4)C2)C3)cs/c1=N\C1CCCCCC1
InChIInChI=1S/C24H39N3S/c1-2-27-22(17-28-23(27)26-21-7-5-3-4-6-8-21)9-10-25-24-14-18-11-19(15-24)13-20(12-18)16-24/h17-21,25H,2-16H2,1H3/b26-23-
InChIKeyNYIRFDOZTVBBHF-RWEWTDSWSA-N
MW401.66 g/mol
LogP5.29
Rot. Bonds6

About N-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine

N-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine (PubChem CID 46862415) has the molecular formula C24H39N3S and a molecular weight of 401.66 g/mol. Its IUPAC name is N-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine
PubChem CID46862415
Molecular FormulaC24H39N3S
Molecular Weight401.66 g/mol
Exact Mass401.29
IUPAC NameN-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine
SMILESCCn1c(CCNC23CC4CC(CC(C4)C2)C3)cs/c1=N\C1CCCCCC1
InChIInChI=1S/C24H39N3S/c1-2-27-22(17-28-23(27)26-21-7-5-3-4-6-8-21)9-10-25-24-14-18-11-19(15-24)13-20(12-18)16-24/h17-21,25H,2-16H2,1H3/b26-23-
InChIKeyNYIRFDOZTVBBHF-RWEWTDSWSA-N
XLogP5.29
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.66
LogP ≤ 55.29
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
2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide
CID 46862829
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-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
N-(1-adamantyl)-2-(2-cycloheptylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide
CID 53258516
N-[2-(2-cyclohexylimino-3-propyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine
CID 142703208
N-[2-(2-cycloheptylimino-3-propyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine
CID 142703210
N-[2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine
CID 142703211

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine?
The IUPAC name of N-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine (CID 46862415) is N-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine.
What is the SMILES notation for N-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine?
The canonical SMILES for N-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine is CCn1c(CCNC23CC4CC(CC(C4)C2)C3)cs/c1=N\C1CCCCCC1.
What is the InChIKey of N-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine?
The InChIKey is NYIRFDOZTVBBHF-RWEWTDSWSA-N. The full InChI is InChI=1S/C24H39N3S/c1-2-27-22(17-28-23(27)26-21-7-5-3-4-6-8-21)9-10-25-24-14-18-11-19(15-24)13-20(12-18)16-24/h17-21,25H,2-16H2,1H3/b26-23-.
What are the key properties of N-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine?
N-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine has a molecular weight of 401.66 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine is sourced from PubChem (CID 46862415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).