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

C23H32N4OS2 — CID 10646968

IUPAC3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one
SMILESO=C1N(CCCCN2CCN(c3nsc4ccccc34)CC2)CSC12CCCCC2
InChIInChI=1S/C23H32N4OS2/c28-22-23(10-4-1-5-11-23)29-18-27(22)13-7-6-12-25-14-16-26(17-15-25)21-19-8-2-3-9-20(19)30-24-21/h2-3,8-9H,1,4-7,10-18H2
InChIKeyFDCGBFBTTMQKRK-UHFFFAOYSA-N
MW444.67 g/mol
LogP4.43
Rot. Bonds6

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

3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one (PubChem CID 10646968) has the molecular formula C23H32N4OS2 and a molecular weight of 444.67 g/mol. Its IUPAC name is 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one
PubChem CID10646968
Molecular FormulaC23H32N4OS2
Molecular Weight444.67 g/mol
Exact Mass444.20
IUPAC Name3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one
SMILESO=C1N(CCCCN2CCN(c3nsc4ccccc34)CC2)CSC12CCCCC2
InChIInChI=1S/C23H32N4OS2/c28-22-23(10-4-1-5-11-23)29-18-27(22)13-7-6-12-25-14-16-26(17-15-25)21-19-8-2-3-9-20(19)30-24-21/h2-3,8-9H,1,4-7,10-18H2
InChIKeyFDCGBFBTTMQKRK-UHFFFAOYSA-N
XLogP4.43
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.67
LogP ≤ 54.43
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]-1-thia-3-azaspiro[4.5]decan-4-one?
The IUPAC name of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one (CID 10646968) is 3-[4-[4-(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-(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-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one is O=C1N(CCCCN2CCN(c3nsc4ccccc34)CC2)CSC12CCCCC2.
What is the InChIKey of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one?
The InChIKey is FDCGBFBTTMQKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4OS2/c28-22-23(10-4-1-5-11-23)29-18-27(22)13-7-6-12-25-14-16-26(17-15-25)21-19-8-2-3-9-20(19)30-24-21/h2-3,8-9H,1,4-7,10-18H2.
What are the key properties of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one?
3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one has a molecular weight of 444.67 g/mol, XLogP of 4.43, 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]-1-thia-3-azaspiro[4.5]decan-4-one is sourced from PubChem (CID 10646968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).