3-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one

C22H30N4O3S2 — CID 10576037

IUPAC3-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESO=C1N(CCCCN2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CSC12CCCC2
InChIInChI=1S/C22H30N4O3S2/c27-21-22(9-3-4-10-22)30-17-26(21)12-6-5-11-24-13-15-25(16-14-24)20-18-7-1-2-8-19(18)31(28,29)23-20/h1-2,7-8H,3-6,9-17H2
InChIKeyITMMPPLUNZIWLT-UHFFFAOYSA-N
MW462.64 g/mol
LogP2.38
Rot. Bonds5

About 3-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one

3-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one (PubChem CID 10576037) has the molecular formula C22H30N4O3S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 3-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name3-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one
PubChem CID10576037
Molecular FormulaC22H30N4O3S2
Molecular Weight462.64 g/mol
Exact Mass462.18
IUPAC Name3-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESO=C1N(CCCCN2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CSC12CCCC2
InChIInChI=1S/C22H30N4O3S2/c27-21-22(9-3-4-10-22)30-17-26(21)12-6-5-11-24-13-15-25(16-14-24)20-18-7-1-2-8-19(18)31(28,29)23-20/h1-2,7-8H,3-6,9-17H2
InChIKeyITMMPPLUNZIWLT-UHFFFAOYSA-N
XLogP2.38
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 52.38
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-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one?
The IUPAC name of 3-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one (CID 10576037) is 3-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one.
What is the SMILES notation for 3-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one?
The canonical SMILES for 3-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one is O=C1N(CCCCN2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CSC12CCCC2.
What is the InChIKey of 3-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one?
The InChIKey is ITMMPPLUNZIWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S2/c27-21-22(9-3-4-10-22)30-17-26(21)12-6-5-11-24-13-15-25(16-14-24)20-18-7-1-2-8-19(18)31(28,29)23-20/h1-2,7-8H,3-6,9-17H2.
What are the key properties of 3-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one?
3-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one has a molecular weight of 462.64 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one is sourced from PubChem (CID 10576037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).