4-[2-[1-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzonitrile

C24H31N5OS2 — CID 23014481

IUPAC4-[2-[1-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(C3CCN(CCCCC(N)C(=O)N4CCSC4)CC3)n2)cc1
InChIInChI=1S/C24H31N5OS2/c25-15-18-4-6-19(7-5-18)22-16-32-23(27-22)20-8-11-28(12-9-20)10-2-1-3-21(26)24(30)29-13-14-31-17-29/h4-7,16,20-21H,1-3,8-14,17,26H2
InChIKeyMEAPWRQMTGFRLF-UHFFFAOYSA-N
MW469.68 g/mol
LogP3.89
Rot. Bonds8

About 4-[2-[1-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[1-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 23014481) has the molecular formula C24H31N5OS2 and a molecular weight of 469.68 g/mol. Its IUPAC name is 4-[2-[1-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID23014481
Molecular FormulaC24H31N5OS2
Molecular Weight469.68 g/mol
Exact Mass469.20
IUPAC Name4-[2-[1-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(C3CCN(CCCCC(N)C(=O)N4CCSC4)CC3)n2)cc1
InChIInChI=1S/C24H31N5OS2/c25-15-18-4-6-19(7-5-18)22-16-32-23(27-22)20-8-11-28(12-9-20)10-2-1-3-21(26)24(30)29-13-14-31-17-29/h4-7,16,20-21H,1-3,8-14,17,26H2
InChIKeyMEAPWRQMTGFRLF-UHFFFAOYSA-N
XLogP3.89
TPSA86.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.68
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[1-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzonitrile (CID 23014481) is 4-[2-[1-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[1-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[1-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzonitrile is N#Cc1ccc(-c2csc(C3CCN(CCCCC(N)C(=O)N4CCSC4)CC3)n2)cc1.
What is the InChIKey of 4-[2-[1-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is MEAPWRQMTGFRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5OS2/c25-15-18-4-6-19(7-5-18)22-16-32-23(27-22)20-8-11-28(12-9-20)10-2-1-3-21(26)24(30)29-13-14-31-17-29/h4-7,16,20-21H,1-3,8-14,17,26H2.
What are the key properties of 4-[2-[1-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[1-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 469.68 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 23014481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).