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

C22H32N4OS2 — CID 10550711

IUPAC3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2,5,5-tetramethyl-1,3-thiazolidin-4-one
SMILESCC1(C)SC(C)(C)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O
InChIInChI=1S/C22H32N4OS2/c1-21(2)20(27)26(22(3,4)29-21)12-8-7-11-24-13-15-25(16-14-24)19-17-9-5-6-10-18(17)28-23-19/h5-6,9-10H,7-8,11-16H2,1-4H3
InChIKeyLOXKOPAIKBYSPS-UHFFFAOYSA-N
MW432.66 g/mol
LogP4.29
Rot. Bonds6

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

3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2,5,5-tetramethyl-1,3-thiazolidin-4-one (PubChem CID 10550711) has the molecular formula C22H32N4OS2 and a molecular weight of 432.66 g/mol. Its IUPAC name is 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2,5,5-tetramethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2,5,5-tetramethyl-1,3-thiazolidin-4-one
PubChem CID10550711
Molecular FormulaC22H32N4OS2
Molecular Weight432.66 g/mol
Exact Mass432.20
IUPAC Name3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2,5,5-tetramethyl-1,3-thiazolidin-4-one
SMILESCC1(C)SC(C)(C)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O
InChIInChI=1S/C22H32N4OS2/c1-21(2)20(27)26(22(3,4)29-21)12-8-7-11-24-13-15-25(16-14-24)19-17-9-5-6-10-18(17)28-23-19/h5-6,9-10H,7-8,11-16H2,1-4H3
InChIKeyLOXKOPAIKBYSPS-UHFFFAOYSA-N
XLogP4.29
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.66
LogP ≤ 54.29
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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Related Compounds

Perospirone
CID 115368
SM 9018
CID 115367
Tiospirone
CID 55752
8-(4-(4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl)butyl)-8-azaspiro(4.5)decane-7,9-dione hydrochloride
CID 55751
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-5,5-dimethyl-thiazolidin-4-one
CID 10668966
3-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 72699692
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 72700473
3-[4-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 49860760
3-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea
CID 134133464
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]propanamide
CID 134135492
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]cyclopropanecarboxamide
CID 134143778
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]butanamide
CID 134151891

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2,5,5-tetramethyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2,5,5-tetramethyl-1,3-thiazolidin-4-one (CID 10550711) is 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2,5,5-tetramethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2,5,5-tetramethyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2,5,5-tetramethyl-1,3-thiazolidin-4-one is CC1(C)SC(C)(C)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O.
What is the InChIKey of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2,5,5-tetramethyl-1,3-thiazolidin-4-one?
The InChIKey is LOXKOPAIKBYSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS2/c1-21(2)20(27)26(22(3,4)29-21)12-8-7-11-24-13-15-25(16-14-24)19-17-9-5-6-10-18(17)28-23-19/h5-6,9-10H,7-8,11-16H2,1-4H3.
What are the key properties of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2,5,5-tetramethyl-1,3-thiazolidin-4-one?
3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2,5,5-tetramethyl-1,3-thiazolidin-4-one has a molecular weight of 432.66 g/mol, XLogP of 4.29, 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]-2,2,5,5-tetramethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 10550711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).