N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide

C25H34BrN3OS — CID 67349645

IUPACN-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide
SMILESCCCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C25H34BrN3OS/c1-3-4-9-28-23(29(17(2)30)22-7-5-21(26)6-8-22)16-31-24(28)27-25-13-18-10-19(14-25)12-20(11-18)15-25/h5-8,18-20,23H,3-4,9-16H2,1-2H3/b27-24-
InChIKeyHNPFFHOHVXNWDD-PNHLSOANSA-N
MW504.54 g/mol
LogP6.30
Rot. Bonds6

About N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide

N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide (PubChem CID 67349645) has the molecular formula C25H34BrN3OS and a molecular weight of 504.54 g/mol. Its IUPAC name is N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide
PubChem CID67349645
Molecular FormulaC25H34BrN3OS
Molecular Weight504.54 g/mol
Exact Mass503.16
IUPAC NameN-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide
SMILESCCCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C25H34BrN3OS/c1-3-4-9-28-23(29(17(2)30)22-7-5-21(26)6-8-22)16-31-24(28)27-25-13-18-10-19(14-25)12-20(11-18)15-25/h5-8,18-20,23H,3-4,9-16H2,1-2H3/b27-24-
InChIKeyHNPFFHOHVXNWDD-PNHLSOANSA-N
XLogP6.30
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide?
The IUPAC name of N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide (CID 67349645) is N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide is CCCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide?
The InChIKey is HNPFFHOHVXNWDD-PNHLSOANSA-N. The full InChI is InChI=1S/C25H34BrN3OS/c1-3-4-9-28-23(29(17(2)30)22-7-5-21(26)6-8-22)16-31-24(28)27-25-13-18-10-19(14-25)12-20(11-18)15-25/h5-8,18-20,23H,3-4,9-16H2,1-2H3/b27-24-.
What are the key properties of N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide?
N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide has a molecular weight of 504.54 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 67349645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).