N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine

C23H37N3S — CID 46862308

IUPACN-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine
SMILESCn1c(CCNC2CCCCCC2)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H37N3S/c1-26-21(8-9-24-20-6-4-2-3-5-7-20)16-27-22(26)25-23-13-17-10-18(14-23)12-19(11-17)15-23/h16-20,24H,2-15H2,1H3/b25-22-
InChIKeyVPZUSCKVNNYZDP-LVWGJNHUSA-N
MW387.64 g/mol
LogP4.81
Rot. Bonds5

About N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine

N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine (PubChem CID 46862308) has the molecular formula C23H37N3S and a molecular weight of 387.64 g/mol. Its IUPAC name is N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine.

Molecular Properties

Compound NameN-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine
PubChem CID46862308
Molecular FormulaC23H37N3S
Molecular Weight387.64 g/mol
Exact Mass387.27
IUPAC NameN-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine
SMILESCn1c(CCNC2CCCCCC2)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H37N3S/c1-26-21(8-9-24-20-6-4-2-3-5-7-20)16-27-22(26)25-23-13-17-10-18(14-23)12-19(11-17)15-23/h16-20,24H,2-15H2,1H3/b25-22-
InChIKeyVPZUSCKVNNYZDP-LVWGJNHUSA-N
XLogP4.81
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.64
LogP ≤ 54.81
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-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
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-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine?
The IUPAC name of N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine (CID 46862308) is N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine.
What is the SMILES notation for N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine?
The canonical SMILES for N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine is Cn1c(CCNC2CCCCCC2)cs/c1=N\C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine?
The InChIKey is VPZUSCKVNNYZDP-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H37N3S/c1-26-21(8-9-24-20-6-4-2-3-5-7-20)16-27-22(26)25-23-13-17-10-18(14-23)12-19(11-17)15-23/h16-20,24H,2-15H2,1H3/b25-22-.
What are the key properties of N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine?
N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine has a molecular weight of 387.64 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]cycloheptanamine is sourced from PubChem (CID 46862308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).