3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one

C21H30N4OS2 — CID 10811983

IUPAC3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one
SMILESCC1SC(C)(C)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C21H30N4OS2/c1-16-25(20(26)21(2,3)27-16)11-7-6-10-23-12-14-24(15-13-23)19-17-8-4-5-9-18(17)28-22-19/h4-5,8-9,16H,6-7,10-15H2,1-3H3
InChIKeyBQJGXJBNCVRJQI-UHFFFAOYSA-N
MW418.63 g/mol
LogP3.90
Rot. Bonds6

About 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one

3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one (PubChem CID 10811983) has the molecular formula C21H30N4OS2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one
PubChem CID10811983
Molecular FormulaC21H30N4OS2
Molecular Weight418.63 g/mol
Exact Mass418.19
IUPAC Name3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one
SMILESCC1SC(C)(C)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C21H30N4OS2/c1-16-25(20(26)21(2,3)27-16)11-7-6-10-23-12-14-24(15-13-23)19-17-8-4-5-9-18(17)28-22-19/h4-5,8-9,16H,6-7,10-15H2,1-3H3
InChIKeyBQJGXJBNCVRJQI-UHFFFAOYSA-N
XLogP3.90
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one (CID 10811983) is 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one is CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one?
The InChIKey is BQJGXJBNCVRJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS2/c1-16-25(20(26)21(2,3)27-16)11-7-6-10-23-12-14-24(15-13-23)19-17-8-4-5-9-18(17)28-22-19/h4-5,8-9,16H,6-7,10-15H2,1-3H3.
What are the key properties of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one?
3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one has a molecular weight of 418.63 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 10811983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).