3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one

C23H31ClN4OS2 — CID 11798884

IUPAC3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one
SMILESO=C1N(CCCCN2CCN(c3nsc4cc(Cl)ccc34)CC2)CSC12CCCCC2
InChIInChI=1S/C23H31ClN4OS2/c24-18-6-7-19-20(16-18)31-25-21(19)27-14-12-26(13-15-27)10-4-5-11-28-17-30-23(22(28)29)8-2-1-3-9-23/h6-7,16H,1-5,8-15,17H2
InChIKeyBGLIAMFGDBYXHI-UHFFFAOYSA-N
MW479.12 g/mol
LogP5.09
Rot. Bonds6

About 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one

3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one (PubChem CID 11798884) has the molecular formula C23H31ClN4OS2 and a molecular weight of 479.12 g/mol. Its IUPAC name is 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one
PubChem CID11798884
Molecular FormulaC23H31ClN4OS2
Molecular Weight479.12 g/mol
Exact Mass478.16
IUPAC Name3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one
SMILESO=C1N(CCCCN2CCN(c3nsc4cc(Cl)ccc34)CC2)CSC12CCCCC2
InChIInChI=1S/C23H31ClN4OS2/c24-18-6-7-19-20(16-18)31-25-21(19)27-14-12-26(13-15-27)10-4-5-11-28-17-30-23(22(28)29)8-2-1-3-9-23/h6-7,16H,1-5,8-15,17H2
InChIKeyBGLIAMFGDBYXHI-UHFFFAOYSA-N
XLogP5.09
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.12
LogP ≤ 55.09
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-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one?
The IUPAC name of 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one (CID 11798884) is 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one is O=C1N(CCCCN2CCN(c3nsc4cc(Cl)ccc34)CC2)CSC12CCCCC2.
What is the InChIKey of 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one?
The InChIKey is BGLIAMFGDBYXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4OS2/c24-18-6-7-19-20(16-18)31-25-21(19)27-14-12-26(13-15-27)10-4-5-11-28-17-30-23(22(28)29)8-2-1-3-9-23/h6-7,16H,1-5,8-15,17H2.
What are the key properties of 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one?
3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one has a molecular weight of 479.12 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(6-chloro-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one is sourced from PubChem (CID 11798884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).