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

C25H39N3S — CID 142703216

IUPACN-[2-(2-cycloheptylimino-3-cyclopropyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine
SMILESc1s/c(=N\C2CCCCCC2)n(C2CC2)c1CCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H39N3S/c1-2-4-6-21(5-3-1)27-24-28(22-7-8-22)23(17-29-24)9-10-26-25-14-18-11-19(15-25)13-20(12-18)16-25/h17-22,26H,1-16H2/b27-24-
InChIKeyWWKHBYQLGBLTBD-PNHLSOANSA-N
MW413.68 g/mol
LogP5.61
Rot. Bonds6

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

N-[2-(2-cycloheptylimino-3-cyclopropyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine (PubChem CID 142703216) has the molecular formula C25H39N3S and a molecular weight of 413.68 g/mol. Its IUPAC name is N-[2-(2-cycloheptylimino-3-cyclopropyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[2-(2-cycloheptylimino-3-cyclopropyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine
PubChem CID142703216
Molecular FormulaC25H39N3S
Molecular Weight413.68 g/mol
Exact Mass413.29
IUPAC NameN-[2-(2-cycloheptylimino-3-cyclopropyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine
SMILESc1s/c(=N\C2CCCCCC2)n(C2CC2)c1CCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H39N3S/c1-2-4-6-21(5-3-1)27-24-28(22-7-8-22)23(17-29-24)9-10-26-25-14-18-11-19(15-25)13-20(12-18)16-25/h17-22,26H,1-16H2/b27-24-
InChIKeyWWKHBYQLGBLTBD-PNHLSOANSA-N
XLogP5.61
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.68
LogP ≤ 55.61
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
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cycloheptylimino-3-cyclopropyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine?
The IUPAC name of N-[2-(2-cycloheptylimino-3-cyclopropyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine (CID 142703216) is N-[2-(2-cycloheptylimino-3-cyclopropyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine.
What is the SMILES notation for N-[2-(2-cycloheptylimino-3-cyclopropyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine?
The canonical SMILES for N-[2-(2-cycloheptylimino-3-cyclopropyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine is c1s/c(=N\C2CCCCCC2)n(C2CC2)c1CCNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(2-cycloheptylimino-3-cyclopropyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine?
The InChIKey is WWKHBYQLGBLTBD-PNHLSOANSA-N. The full InChI is InChI=1S/C25H39N3S/c1-2-4-6-21(5-3-1)27-24-28(22-7-8-22)23(17-29-24)9-10-26-25-14-18-11-19(15-25)13-20(12-18)16-25/h17-22,26H,1-16H2/b27-24-.
What are the key properties of N-[2-(2-cycloheptylimino-3-cyclopropyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine?
N-[2-(2-cycloheptylimino-3-cyclopropyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine has a molecular weight of 413.68 g/mol, XLogP of 5.61, 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-cyclopropyl-1,3-thiazol-4-yl)ethyl]adamantan-1-amine is sourced from PubChem (CID 142703216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).