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

C20H28N4OS2 — CID 10573307

IUPAC3-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one
SMILESCC1(C)SCN(CCCCN2CCN(c3nc4ccccc4s3)CC2)C1=O
InChIInChI=1S/C20H28N4OS2/c1-20(2)18(25)24(15-26-20)10-6-5-9-22-11-13-23(14-12-22)19-21-16-7-3-4-8-17(16)27-19/h3-4,7-8H,5-6,9-15H2,1-2H3
InChIKeyULQJZGQGFHYRMV-UHFFFAOYSA-N
MW404.61 g/mol
LogP3.51
Rot. Bonds6

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

3-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one (PubChem CID 10573307) has the molecular formula C20H28N4OS2 and a molecular weight of 404.61 g/mol. Its IUPAC name is 3-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one
PubChem CID10573307
Molecular FormulaC20H28N4OS2
Molecular Weight404.61 g/mol
Exact Mass404.17
IUPAC Name3-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one
SMILESCC1(C)SCN(CCCCN2CCN(c3nc4ccccc4s3)CC2)C1=O
InChIInChI=1S/C20H28N4OS2/c1-20(2)18(25)24(15-26-20)10-6-5-9-22-11-13-23(14-12-22)19-21-16-7-3-4-8-17(16)27-19/h3-4,7-8H,5-6,9-15H2,1-2H3
InChIKeyULQJZGQGFHYRMV-UHFFFAOYSA-N
XLogP3.51
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.61
LogP ≤ 53.51
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-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one (CID 10573307) is 3-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one is CC1(C)SCN(CCCCN2CCN(c3nc4ccccc4s3)CC2)C1=O.
What is the InChIKey of 3-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one?
The InChIKey is ULQJZGQGFHYRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS2/c1-20(2)18(25)24(15-26-20)10-6-5-9-22-11-13-23(14-12-22)19-21-16-7-3-4-8-17(16)27-19/h3-4,7-8H,5-6,9-15H2,1-2H3.
What are the key properties of 3-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one?
3-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one has a molecular weight of 404.61 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 10573307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).